MMsINC Database Search


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MMsINC code: MMs02844558

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5725 kcal/mol

Physical Properties
Molecular Weight: 232.666 g/mol	logS: -3.83003	SlogP: 3.2766	Reactive groups: 0

Topological Properties
Globularity: 0.160311	Sterimol/B1: 3.13086	Sterimol/B2: 3.38594	Sterimol/B3: 4.40045
Sterimol/B4: 5.3099	Sterimol/L: 13.4976

Surface and Volume Properties
Accessible surface: 427.859	Positive charged surface: 190.09	Negative charged surface: 237.769	Volume: 212.125
Hydrophobic surface: 353.696	Hydrophilic surface: 74.163

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.