MMsINC Database Search


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MMsINC code: MMs02792062

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1ccccc1-c1ccc(OC=O)cc1

InChI:

InChI=1/C13H9ClO2/c14-13-4-2-1-3-12(13)10-5-7-11(8-6-10)16-9-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1298 kcal/mol

Physical Properties
Molecular Weight: 232.666 g/mol	logS: -4.78799	SlogP: 3.5422	Reactive groups: 0

Topological Properties
Globularity: 0.041101	Sterimol/B1: 2.30006	Sterimol/B2: 2.37248	Sterimol/B3: 3.6865
Sterimol/B4: 5.74958	Sterimol/L: 14.5757

Surface and Volume Properties
Accessible surface: 426.87	Positive charged surface: 194.094	Negative charged surface: 228.876	Volume: 212.25
Hydrophobic surface: 338.844	Hydrophilic surface: 88.026

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.