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


NCID-ZINC01746177

 MMsINC code: MMs02360777
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(ccc1Cl)\C=C\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H11Cl2NO2/c17-15-9-8-13(11-16(15)18)5-2-1-4-12-6-3-7-14(10-12)19(20)21/h1-11H/b4-1+,5-2+

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)=99.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -7.65059  SlogP: 5.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.8371e-07  Sterimol/B1: 2.09762  Sterimol/B2: 2.10275  Sterimol/B3: 2.54532
  Sterimol/B4: 6.95917  Sterimol/L: 18.9172 
 
 Surface and Volume Properties
  Accessible surface: 548.975  Positive charged surface: 175.177  Negative charged surface: 373.797  Volume: 280.125
  Hydrophobic surface: 462.383  Hydrophilic surface: 86.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.