MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00052363

Type: Neutral
Formula: C₉H₅ClO₂

SMILES:

ClC(=O)c1cc2c(occ2)cc1

InChI:

InChI=1/C9H5ClO2/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4702 kcal/mol

Physical Properties
Molecular Weight: 180.59 g/mol	logS: -3.95636	SlogP: 2.8118	Reactive groups: 1

Topological Properties
Globularity: 1.84347e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09867	Sterimol/B3: 3.05406
Sterimol/B4: 5.66731	Sterimol/L: 11.2039

Surface and Volume Properties
Accessible surface: 341.668	Positive charged surface: 120.573	Negative charged surface: 215.009	Volume: 154.625
Hydrophobic surface: 217.233	Hydrophilic surface: 124.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.