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


ASINEX-ZINC00808585

 MMsINC code: MMs00174210
Type: Neutral
Formula: C14H8Cl3NO5
SMILES:   Clc1c(Cl)cc(OCC(Oc2ccc([N+](=O)[O-])cc2)=O)cc1Cl
InChI:   InChI=1/C14H8Cl3NO5/c15-11-5-10(6-12(16)14(11)17)22-7-13(19)23-9-3-1-8(2-4-9)18(20)21/h1-6H,7H2

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)=94.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.579 g/mol  logS: -6.56886  SlogP: 4.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360255  Sterimol/B1: 2.33213  Sterimol/B2: 3.8134  Sterimol/B3: 4.08194
  Sterimol/B4: 5.2161  Sterimol/L: 18.9357 
 
 Surface and Volume Properties
  Accessible surface: 568.53  Positive charged surface: 186.216  Negative charged surface: 382.314  Volume: 288.125
  Hydrophobic surface: 442.991  Hydrophilic surface: 125.539
 
 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.