MMsINC Database Search


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MMsINC code: MMs00602653

Type: Neutral
Formula: C₁₂H₉ClO₂

SMILES:

Clc1ccc(Oc2ccccc2)cc1O

InChI:

InChI=1/C12H9ClO2/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3904 kcal/mol

Physical Properties
Molecular Weight: 220.655 g/mol	logS: -3.53993	SlogP: 3.8379	Reactive groups: 0

Topological Properties
Globularity: 0.145628	Sterimol/B1: 3.07899	Sterimol/B2: 3.72319	Sterimol/B3: 3.9122
Sterimol/B4: 4.6816	Sterimol/L: 13.2299

Surface and Volume Properties
Accessible surface: 417.726	Positive charged surface: 201.525	Negative charged surface: 216.201	Volume: 201.375
Hydrophobic surface: 372.173	Hydrophilic surface: 45.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.