MMsINC Database Search


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MMsINC code: MMs00596636

Type: Neutral
Formula: C₉H₅ClO₂

SMILES:

ClC1=Cc2c(OC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0181 kcal/mol

Physical Properties
Molecular Weight: 180.59 g/mol	logS: -3.60183	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 1.58764e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 3.13833
Sterimol/B4: 4.75305	Sterimol/L: 11.0498

Surface and Volume Properties
Accessible surface: 338.918	Positive charged surface: 136.762	Negative charged surface: 202.156	Volume: 153.75
Hydrophobic surface: 278.171	Hydrophilic surface: 60.747

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

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Ions/Tautomers related molecules: no related molecules available.