MMsINC Database Search


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MMsINC code: MMs02091427

Type: Neutral
Formula: C₁₅H₉ClO₂

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8851 kcal/mol

Physical Properties
Molecular Weight: 256.688 g/mol	logS: -5.28278	SlogP: 3.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0479533	Sterimol/B1: 2.6032	Sterimol/B2: 2.76376	Sterimol/B3: 3.62387
Sterimol/B4: 4.99696	Sterimol/L: 15.5158

Surface and Volume Properties
Accessible surface: 461.989	Positive charged surface: 198.406	Negative charged surface: 263.583	Volume: 232.75
Hydrophobic surface: 408.09	Hydrophilic surface: 53.899

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.