MMsINC Database Search


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MMsINC code: MMs02091425

Type: Neutral
Formula: C₁₅H₉ClO₂

SMILES:

Clc1ccccc1C1=Cc2c(OC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.952 kcal/mol

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

Topological Properties
Globularity: 0.0686189	Sterimol/B1: 2.73897	Sterimol/B2: 2.74812	Sterimol/B3: 4.40472
Sterimol/B4: 4.87337	Sterimol/L: 14.3067

Surface and Volume Properties
Accessible surface: 451.896	Positive charged surface: 204.378	Negative charged surface: 247.519	Volume: 231
Hydrophobic surface: 399.084	Hydrophilic surface: 52.812

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.