logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC02776159

MMsINC code: MMs00277935

Type: Neutral
Formula: C20H12N2O8
SMILES:   O(C(=O)c1cc([N+](=O)[O-])ccc1)c1cc(OC(=O)c2cc([N+](=O)[O-])c
cc2)ccc1
InChI:   InChI=1/C20H12N2O8/c23-19(13-4-1-6-15(10-13)21(25)26)29-17-8-3-9-18(12-17)30-20(24)14-5-2-7-16(11-14)22(27)28/h1-12H

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=140.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.322 g/mol  logS: -7.19346  SlogP: 3.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657491  Sterimol/B1: 2.50332  Sterimol/B2: 4.94004  Sterimol/B3: 6.05266
  Sterimol/B4: 6.53512  Sterimol/L: 18.7745 
 
 Surface and Volume Properties
  Accessible surface: 657.096  Positive charged surface: 271.817  Negative charged surface: 385.278  Volume: 341
  Hydrophobic surface: 436.324  Hydrophilic surface: 220.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.