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


PUBCHEM-ZINC00515825

 MMsINC code: MMs02698462
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(cc(OC)c1O)\C=C(\C#N)/c1ccccc1Cl
InChI:   InChI=1/C16H11Cl2NO2/c1-21-15-8-10(7-14(18)16(15)20)6-11(9-19)12-4-2-3-5-13(12)17/h2-8,20H,1H3/b11-6-

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)=95.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -5.17613  SlogP: 4.77178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182046  Sterimol/B1: 3.66824  Sterimol/B2: 4.37118  Sterimol/B3: 5.39415
  Sterimol/B4: 5.91202  Sterimol/L: 12.7063 
 
 Surface and Volume Properties
  Accessible surface: 505.143  Positive charged surface: 263.405  Negative charged surface: 241.738  Volume: 278.125
  Hydrophobic surface: 380.087  Hydrophilic surface: 125.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.