MMsINC Database Search


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

MMsINC code: MMs03314301

Type: Neutral
Formula: C₁₃H₇ClN₂O₆

SMILES:

Clc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C13H7ClN2O6/c14-11-3-1-2-4-12(11)22-13(17)8-5-9(15(18)19)7-10(6-8)16(20)21/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7731 kcal/mol

Physical Properties
Molecular Weight: 322.66 g/mol	logS: -5.81369	SlogP: 3.3756	Reactive groups: 0

Topological Properties
Globularity: 0.0696601	Sterimol/B1: 2.50145	Sterimol/B2: 5.29407	Sterimol/B3: 5.31746
Sterimol/B4: 5.801	Sterimol/L: 15.0484

Surface and Volume Properties
Accessible surface: 497.784	Positive charged surface: 154.408	Negative charged surface: 343.376	Volume: 249.625
Hydrophobic surface: 306.022	Hydrophilic surface: 191.762

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.