In-browser RDKit.js · Dock tools
Paste SMILES to compute MW, LogP, HBD, and HBA — pass/fail Lipinski before you spend docking Credits.
Results appear here after you submit a valid SMILES string.
Christopher Lipinski's Rule of 5 (often written Rule of Five) is a quick oral drug-likeness filter used in medicinal chemistry and virtual screening. This free calculator runs RDKit.js (WebAssembly) in your browser — no desktop ChemDraw, SwissADME login, or local RDKit install required for the four classic descriptors.
Use Canonical or any valid SMILES from PubChem, ChemDraw, or our Name to SMILES converter. Rings, branches, and charges are supported when RDKit can parse the graph.
Average molecular weight, Crippen LogP, Lipinski hydrogen-bond donors, and Lipinski acceptors are calculated locally via WASM — nothing is uploaded for this check.
Pass when MW ≤ 500, LogP ≤ 5, HBD ≤ 5, and HBA ≤ 10. Review each green check or red cross, then dock promising ligands with AutoDock Vina on Dock.
Each rule is a multiple of five — hence the name. Use them as a screening filter for oral small molecules, not as absolute ADMET truth.
Larger molecules often show poorer intestinal absorption. This checker uses RDKit average molecular weight (AMW) from the SMILES graph.
Octanol–water partition coefficient proxies lipophilicity. We report Crippen LogP from RDKit — a fast 2D estimate, not an experimental shake-flask value.
Classic Lipinski donors count OH and NH groups (lipinskiHBD). Too many donors can hinder membrane permeation.
Classic acceptors count N and O atoms (lipinskiHBA). This differs from some modern HBA definitions that exclude certain nitrogens.
Coursework and early virtual screens often start from familiar drugs. Click a name to run the live RDKit Rule of 5 check, then dock if the profile looks reasonable.
| Compound | Typical use | What to expect |
|---|---|---|
| NSAID teaching ligand | Typically passes all four | |
| Drug-like carboxylic acid | Classic oral Ro5 pass | |
| Small xanthine scaffold | Low MW / low LogP pass | |
| Polyphenol flavonoid | Often HBD / LogP edge cases | |
| Kinase inhibitor classic | Larger oral oncology ligand | |
| Statin / lipophilic acid | Useful for discussing violations |
AutoDock Vina and related docking tools will score almost any parsable ligand — even compounds that are unlikely oral drugs. Running a Lipinski Rule of 5 calculator first helps students and early discovery teams prioritize drug-like SMILES before spending queue time on huge polyphenols, peptides, or ultra-lipophilic hits.
This page targets the common search intent behind "rule of five calculator", "Lipinski drug-likeness checker", and "SMILES MW LogP HBD HBA online". Unlike spreadsheet hand-counts, RDKit.js applies consistent Crippen LogP and Lipinski donor/acceptor definitions so results match what many cheminformatics notebooks report.
After you pass (or knowingly accept a violation), convert a drug name with our chemical name to SMILES tool if needed, find a receptor with PDB search by protein name, clean waters with the PDB cleaner, set a box with the grid box calculator, then run docking on the Dock homepage. Docking reports also include RDKit Lipinski / Veber / QED summaries for each ligand.
Lipinski filters are computational heuristics from Pfizer-era oral drug sets. Beyond Ro5, many teams also watch Veber rules (rotatable bonds and topological polar surface area) and QED (quantitative estimate of drug-likeness). Passing Rule of 5 does not prove oral bioavailability, solubility, or low toxicity — and failing it does not prove a compound is useless (many natural products and beyond-rule-of-5 oncology agents still matter).
Treat this checker as a triage step before docking and SAR discussion. For lab reports, state clearly that descriptors are RDKit-derived estimates, not SwissADME web results or measured assays.
Short answers for students and researchers evaluating oral drug-likeness from SMILES before AutoDock Vina docking.
A rule-of-thumb filter for orally available small molecules: molecular weight ≤ 500, LogP ≤ 5, ≤ 5 hydrogen-bond donors, and ≤ 10 hydrogen-bond acceptors. It is a computational heuristic from medicinal chemistry, not a guarantee of bioavailability or safety.
Find high-resolution PDB IDs from a protein name (EGFR, ACE2, HER2) and dock in one click.
Convert drug or IUPAC names into Canonical SMILES via PubChem — ready for AutoDock Vina.
Convert SMILES to SDF or MOL, or turn SDF, MOL, and PDB back into SMILES — in the browser. Look up a chemical name on the same page.
Strip HOH waters and optional HETATM records from a PDB in your browser — docking-ready receptor prep.
Upload a reference ligand PDB/SDF to compute Center X/Y/Z and Size for your Vina search box — copy config.txt in one click.
Free PDB to PDBQT online (also SDF/SMILES) with Open Babel — no MGLTools. Download Vina-ready files or dock in the cloud.
Prefill a SMILES, choose a receptor, and run docking with a downloadable report.
Browse the full tools hub — PDB finder, name to SMILES, PDB cleaner, grid box, Rule of 5, PDBQT.