MMsINC Database Search


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MMsINC code: MMs02218728

Type: Neutral
Formula: C₁₀H₆ClNO

SMILES:

Clc1c2nccc(c2ccc1)C=O

InChI:

InChI=1/C10H6ClNO/c11-9-3-1-2-8-7(6-13)4-5-12-10(8)9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8453 kcal/mol

Physical Properties
Molecular Weight: 191.617 g/mol	logS: -2.71382	SlogP: 2.7007	Reactive groups: 1

Topological Properties
Globularity: 2.55262e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.09848	Sterimol/B3: 2.82886
Sterimol/B4: 6.00276	Sterimol/L: 10.4037

Surface and Volume Properties
Accessible surface: 355.513	Positive charged surface: 175.581	Negative charged surface: 174.397	Volume: 168.75
Hydrophobic surface: 279.552	Hydrophilic surface: 75.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.