MMsINC Database Search


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MMsINC code: MMs00014494

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])CO

InChI:

InChI=1/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(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)=46.7947 kcal/mol

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

Topological Properties
Globularity: 0.0417613	Sterimol/B1: 2.23546	Sterimol/B2: 2.88616	Sterimol/B3: 2.94867
Sterimol/B4: 5.8771	Sterimol/L: 10.6027

Surface and Volume Properties
Accessible surface: 341.413	Positive charged surface: 147.161	Negative charged surface: 194.253	Volume: 150.375
Hydrophobic surface: 204.329	Hydrophilic surface: 137.084

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.