MMsINC Database Search


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MMsINC code: MMs00013007

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)CO

InChI:

InChI=1/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4921 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -2.68042	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0219664	Sterimol/B1: 2.3738	Sterimol/B2: 2.37631	Sterimol/B3: 2.45059
Sterimol/B4: 6.62372	Sterimol/L: 10.8717

Surface and Volume Properties
Accessible surface: 338.045	Positive charged surface: 136.056	Negative charged surface: 201.989	Volume: 147.625
Hydrophobic surface: 212.998	Hydrophilic surface: 125.047

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.