MMsINC Database Search


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

MMsINC code: MMs01302643

Type: Neutral
Formula: C₁₃H₇ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccccc1[N+](=O)[O-])=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.037 kcal/mol

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

Topological Properties
Globularity: 0.0448646	Sterimol/B1: 2.92647	Sterimol/B2: 3.1833	Sterimol/B3: 4.41702
Sterimol/B4: 5.41391	Sterimol/L: 15.318

Surface and Volume Properties
Accessible surface: 478.27	Positive charged surface: 158.03	Negative charged surface: 320.24	Volume: 249
Hydrophobic surface: 331.515	Hydrophilic surface: 146.755

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.