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


IBS-ZINC00495903

 MMsINC code: MMs01739930
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(cc(OC)c1O)\C=C(/C#N)\c1ccc(Cl)cc1
InChI:   InChI=1/C16H11Cl2NO2/c1-21-15-8-10(7-14(18)16(15)20)6-12(9-19)11-2-4-13(17)5-3-11/h2-8,20H,1H3/b12-6+

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)=90.5245 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: 0.0742515  Sterimol/B1: 2.09865  Sterimol/B2: 3.83706  Sterimol/B3: 3.84074
  Sterimol/B4: 8.32417  Sterimol/L: 15.8619 
 
 Surface and Volume Properties
  Accessible surface: 534.486  Positive charged surface: 252.007  Negative charged surface: 282.48  Volume: 282.125
  Hydrophobic surface: 429.55  Hydrophilic surface: 104.936
 
 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.