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


ASINEX-ZINC00035745

 MMsINC code: MMs00061420
Type: Neutral
Formula: C11H6ClNO4
SMILES:   Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)C=O
InChI:   InChI=1/C11H6ClNO4/c12-10-5-7(13(15)16)1-3-9(10)11-4-2-8(6-14)17-11/h1-6H

Download   format file 
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)=62.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.625 g/mol  logS: -5.06226  SlogP: 3.3207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035956  Sterimol/B1: 2.45958  Sterimol/B2: 2.52713  Sterimol/B3: 3.32112
  Sterimol/B4: 5.90073  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 425.942  Positive charged surface: 168.18  Negative charged surface: 257.762  Volume: 201.5
  Hydrophobic surface: 266.998  Hydrophilic surface: 158.944
 
 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.