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


CHEMSTAR-ZINC00407939

 MMsINC code: MMs01075061
Type: Neutral
Formula: C12H8Cl3NO
SMILES:   Clc1cc(N)ccc1Oc1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H8Cl3NO/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2

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)=60.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.561 g/mol  logS: -5.09134  SlogP: 5.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11788  Sterimol/B1: 2.40255  Sterimol/B2: 4.44136  Sterimol/B3: 4.6118
  Sterimol/B4: 5.8815  Sterimol/L: 13.6405 
 
 Surface and Volume Properties
  Accessible surface: 464.522  Positive charged surface: 175.975  Negative charged surface: 288.547  Volume: 234.625
  Hydrophobic surface: 401.021  Hydrophilic surface: 63.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.