MMsINC Database Search


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MMsINC code: MMs00043441

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C13H9ClO2/c14-10-6-7-12(15)11(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)=60.0076 kcal/mol

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

Topological Properties
Globularity: 0.175666	Sterimol/B1: 3.10357	Sterimol/B2: 4.21933	Sterimol/B3: 4.62247
Sterimol/B4: 5.19047	Sterimol/L: 12.4429

Surface and Volume Properties
Accessible surface: 429.077	Positive charged surface: 190.328	Negative charged surface: 238.749	Volume: 212
Hydrophobic surface: 355.119	Hydrophilic surface: 73.958

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.