MMsINC Database Search


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MMsINC code: MMs02329674

Type: Neutral
Formula: C₁₂H₉ClO

SMILES:

Clc1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3474 kcal/mol

Physical Properties
Molecular Weight: 204.656 g/mol	logS: -4.1836	SlogP: 3.7126	Reactive groups: 0

Topological Properties
Globularity: 0.00333919	Sterimol/B1: 2.14282	Sterimol/B2: 2.21427	Sterimol/B3: 2.42101
Sterimol/B4: 4.8344	Sterimol/L: 13.9381

Surface and Volume Properties
Accessible surface: 398.139	Positive charged surface: 167.3	Negative charged surface: 219.768	Volume: 191.375
Hydrophobic surface: 346.419	Hydrophilic surface: 51.72

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.