ChemServerRDKit molecular descriptors online
Paste SMILES or upload structures and get more than 200 RDKit descriptors and a 2D image of every molecule, compiled into one Excel workbook.
What is calculated
- Size and shape: molecular weight, heavy atom count, ring counts, fraction of sp3 carbons.
- Polarity: TPSA, logP (Crippen), molar refractivity.
- Hydrogen bonding: donors and acceptors.
- Flexibility: rotatable bonds.
- Topological and electronic indices: Chi, Kappa, BalabanJ, BertzCT, EState and partial charge descriptors.
- Fragment counts for common functional groups.
- A 2D structure image of each molecule.
Drug likeness at a glance
Molecular weight, logP, hydrogen bond donors and acceptors are the four numbers behind Lipinski's rule of five, and the report counts the Lipinski violations of every molecule for you. TPSA and rotatable bonds complete Veber's rules for oral bioavailability. Sort the Excel sheet to drop molecules that break them before you spend docking time on them.
Uses
- Filtering a library before virtual screening.
- Feature tables for QSAR and machine learning models.
- Property tables for theses, reports and supplementary information.
Input
SMILES, one per line, or SDF, MOL, MOL2, PDB, PDBQT and SMI files. Results are saved in My Files.