MMsINC Database Search


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MMsINC code: MMs02671494

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1cc(ccc1O)C(=O)c1ccccc1

InChI:

InChI=1/C13H9ClO2/c14-11-8-10(6-7-12(11)15)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)=78.0809 kcal/mol

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

Topological Properties
Globularity: 0.0364184	Sterimol/B1: 2.71568	Sterimol/B2: 2.76786	Sterimol/B3: 4.13523
Sterimol/B4: 5.21921	Sterimol/L: 12.7292

Surface and Volume Properties
Accessible surface: 421.675	Positive charged surface: 195.386	Negative charged surface: 226.29	Volume: 211.25
Hydrophobic surface: 340.11	Hydrophilic surface: 81.565

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.