MMsINC Database Search


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MMsINC code: MMs00011802

Type: Neutral
Formula: C₆H₄ClNO₃

SMILES:

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

InChI:

InChI=1/C6H4ClNO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.238 kcal/mol

Physical Properties
Molecular Weight: 173.555 g/mol	logS: -2.54745	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.010128	Sterimol/B1: 2.14816	Sterimol/B2: 2.27044	Sterimol/B3: 3.38427
Sterimol/B4: 4.67945	Sterimol/L: 9.38042

Surface and Volume Properties
Accessible surface: 311.26	Positive charged surface: 115.184	Negative charged surface: 196.076	Volume: 130.375
Hydrophobic surface: 186.005	Hydrophilic surface: 125.255

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.