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


KEYORGANICS-ZINC03064071

 MMsINC code: MMs02112007
Type: Neutral
Formula: C20H13Cl3N2O
SMILES:   Clc1cccc(Cl)c1COn1c2cc(Cl)ccc2nc1-c1ccccc1
InChI:   InChI=1/C20H13Cl3N2O/c21-14-9-10-18-19(11-14)25(20(24-18)13-5-2-1-3-6-13)26-12-15-16(22)7-4-8-17(15)23/h1-11H,12H2

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)=87.4787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.696 g/mol  logS: -8.4878  SlogP: 6.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261098  Sterimol/B1: 2.5503  Sterimol/B2: 2.57945  Sterimol/B3: 3.00749
  Sterimol/B4: 11.0408  Sterimol/L: 14.67 
 
 Surface and Volume Properties
  Accessible surface: 580.855  Positive charged surface: 237.098  Negative charged surface: 343.757  Volume: 344.125
  Hydrophobic surface: 547.883  Hydrophilic surface: 32.972
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.