MMsINC Database Search


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MMsINC code: MMs00009576

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

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

InChI:

InChI=1/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5493 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -2.95978	SlogP: 2.2568	Reactive groups: 0

Topological Properties
Globularity: 0.020745	Sterimol/B1: 2.37314	Sterimol/B2: 2.37597	Sterimol/B3: 4.24222
Sterimol/B4: 5.05623	Sterimol/L: 10.8738

Surface and Volume Properties
Accessible surface: 349.424	Positive charged surface: 158.249	Negative charged surface: 191.175	Volume: 151.625
Hydrophobic surface: 268.065	Hydrophilic surface: 81.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.