MMsINC Database Search


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MMsINC code: MMs00003539

Type: Neutral
Formula: C₉H₅ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2O)cc1

InChI:

InChI=1/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3418 kcal/mol

Physical Properties
Molecular Weight: 196.589 g/mol	logS: -3.17937	SlogP: 2.1579	Reactive groups: 0

Topological Properties
Globularity: 2.31343e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09822	Sterimol/B3: 3.44286
Sterimol/B4: 4.53205	Sterimol/L: 10.6519

Surface and Volume Properties
Accessible surface: 348.62	Positive charged surface: 148.279	Negative charged surface: 200.341	Volume: 157.5
Hydrophobic surface: 239.631	Hydrophilic surface: 108.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.