MMsINC Database Search


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MMsINC code: MMs00600026

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1ccccc1OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H8ClNO4/c14-11-6-1-2-7-12(11)19-13(16)9-4-3-5-10(8-9)15(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1779 kcal/mol

Physical Properties
Molecular Weight: 277.663 g/mol	logS: -5.02346	SlogP: 3.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0754265	Sterimol/B1: 2.43487	Sterimol/B2: 4.22344	Sterimol/B3: 4.6307
Sterimol/B4: 5.80964	Sterimol/L: 15.1525

Surface and Volume Properties
Accessible surface: 464.111	Positive charged surface: 176.909	Negative charged surface: 287.201	Volume: 230.25
Hydrophobic surface: 354.416	Hydrophilic surface: 109.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.