MMsINC Database Search


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MMsINC code: MMs00005938

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.504 kcal/mol

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

Topological Properties
Globularity: 0.0192776	Sterimol/B1: 2.37339	Sterimol/B2: 2.37571	Sterimol/B3: 3.86982
Sterimol/B4: 5.36578	Sterimol/L: 10.126

Surface and Volume Properties
Accessible surface: 343.263	Positive charged surface: 139.101	Negative charged surface: 204.162	Volume: 151
Hydrophobic surface: 206.238	Hydrophilic surface: 137.025

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.