MMsINC Database Search


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MMsINC code: MMs02667312

Type: Neutral
Formula: C₁₃H₉ClO₃

SMILES:

Clc1cc(ccc1)C(Oc1ccccc1O)=O

InChI:

InChI=1/C13H9ClO3/c14-10-5-3-4-9(8-10)13(16)17-12-7-2-1-6-11(12)15/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.779 kcal/mol

Physical Properties
Molecular Weight: 248.665 g/mol	logS: -3.87128	SlogP: 3.2648	Reactive groups: 0

Topological Properties
Globularity: 0.1073	Sterimol/B1: 3.09383	Sterimol/B2: 3.22707	Sterimol/B3: 4.0369
Sterimol/B4: 4.26234	Sterimol/L: 14.1833

Surface and Volume Properties
Accessible surface: 452.41	Positive charged surface: 210.393	Negative charged surface: 242.017	Volume: 218.625
Hydrophobic surface: 380.575	Hydrophilic surface: 71.835

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.