MMsINC Database Search


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MMsINC code: MMs02892836

Type: Neutral
Formula: C₁₂H₉ClO

SMILES:

Clc1cc(O)ccc1-c1ccccc1

InChI:

InChI=1/C12H9ClO/c13-12-8-10(14)6-7-11(12)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)=50.6443 kcal/mol

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

Topological Properties
Globularity: 0.0519132	Sterimol/B1: 2.71753	Sterimol/B2: 3.04527	Sterimol/B3: 3.39109
Sterimol/B4: 4.58988	Sterimol/L: 12.7217

Surface and Volume Properties
Accessible surface: 395.208	Positive charged surface: 189.332	Negative charged surface: 201.904	Volume: 193.25
Hydrophobic surface: 343.477	Hydrophilic surface: 51.731

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.