MMsINC Database Search


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MMsINC code: MMs00846318

Type: Neutral
Formula: C₁₀H₁₀ClNO

SMILES:

Clc1cc2c([nH]c(CO)c2C)cc1

InChI:

InChI=1/C10H10ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-4,12-13H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5093 kcal/mol

Physical Properties
Molecular Weight: 195.649 g/mol	logS: -2.49348	SlogP: 2.88842	Reactive groups: 0

Topological Properties
Globularity: 0.0218301	Sterimol/B1: 2.13872	Sterimol/B2: 2.38391	Sterimol/B3: 2.51192
Sterimol/B4: 6.4557	Sterimol/L: 12.2672

Surface and Volume Properties
Accessible surface: 388.168	Positive charged surface: 204.412	Negative charged surface: 178.355	Volume: 181.375
Hydrophobic surface: 302.352	Hydrophilic surface: 85.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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.