MMsINC Database Search


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MMsINC code: MMs00454978

Type: Neutral
Formula: C₉H₆ClNO₂

SMILES:

ClC=1C(=O)Nc2c(cccc2)C=1O

InChI:

InChI=1/C9H6ClNO2/c10-7-8(12)5-3-1-2-4-6(5)11-9(7)13/h1-4H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2805 kcal/mol

Physical Properties
Molecular Weight: 195.605 g/mol	logS: -2.7201	SlogP: 2.213	Reactive groups: 0

Topological Properties
Globularity: 1.61606e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09843	Sterimol/B3: 3.01267
Sterimol/B4: 5.05351	Sterimol/L: 11.24

Surface and Volume Properties
Accessible surface: 345.278	Positive charged surface: 160.05	Negative charged surface: 185.228	Volume: 163.25
Hydrophobic surface: 243.549	Hydrophilic surface: 101.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.