MMsINC Database Search


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MMsINC code: MMs00181866

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1ccc(OC(=O)C)cc1

InChI:

InChI=1/C8H7ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8352 kcal/mol

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.47269	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.041723	Sterimol/B1: 2.60252	Sterimol/B2: 3.0225	Sterimol/B3: 3.65539
Sterimol/B4: 3.70082	Sterimol/L: 12.1254

Surface and Volume Properties
Accessible surface: 354.361	Positive charged surface: 160.499	Negative charged surface: 193.862	Volume: 152.125
Hydrophobic surface: 310.596	Hydrophilic surface: 43.765

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.