MMsINC Database Search


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MMsINC code: MMs00453619

Type: Neutral
Formula: C₁₅H₉ClO₂

SMILES:

ClC=1c2c(OC(=O)C=1c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2251 kcal/mol

Physical Properties
Molecular Weight: 256.688 g/mol	logS: -5.37932	SlogP: 3.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0507259	Sterimol/B1: 2.96974	Sterimol/B2: 3.35497	Sterimol/B3: 3.97291
Sterimol/B4: 4.15757	Sterimol/L: 14.3114

Surface and Volume Properties
Accessible surface: 446.139	Positive charged surface: 205.261	Negative charged surface: 240.878	Volume: 232.625
Hydrophobic surface: 389.804	Hydrophilic surface: 56.335

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.