MMsINC Database Search


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MMsINC code: MMs01629389

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1cc(ccc1)C(Oc1cc([N+](=O)[O-])ccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9279 kcal/mol

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

Topological Properties
Globularity: 0.0747594	Sterimol/B1: 2.30037	Sterimol/B2: 3.47567	Sterimol/B3: 5.07797
Sterimol/B4: 5.13217	Sterimol/L: 14.8882

Surface and Volume Properties
Accessible surface: 476.051	Positive charged surface: 178.18	Negative charged surface: 297.871	Volume: 230.625
Hydrophobic surface: 363.257	Hydrophilic surface: 112.794

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.