MMsINC Database Search


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

MMsINC code: MMs01505832

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H7Cl2NO4/c14-9-4-5-11(15)12(7-9)20-13(17)8-2-1-3-10(6-8)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6626 kcal/mol

Physical Properties
Molecular Weight: 312.108 g/mol	logS: -5.75775	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0827592	Sterimol/B1: 2.5024	Sterimol/B2: 4.46863	Sterimol/B3: 5.03515
Sterimol/B4: 6.29343	Sterimol/L: 15.1537

Surface and Volume Properties
Accessible surface: 492.982	Positive charged surface: 155.66	Negative charged surface: 337.323	Volume: 246.625
Hydrophobic surface: 387.489	Hydrophilic surface: 105.493

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.