MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00610004

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1ccccc1C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4613 kcal/mol

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

Topological Properties
Globularity: 0.0557829	Sterimol/B1: 2.36426	Sterimol/B2: 2.7225	Sterimol/B3: 3.96774
Sterimol/B4: 5.7383	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 473.627	Positive charged surface: 186.261	Negative charged surface: 287.366	Volume: 232.25
Hydrophobic surface: 369.664	Hydrophilic surface: 103.963

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.