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


IBS-ZINC00159332

 MMsINC code: MMs01730970
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1cc(Cl)ccc1COc1ccncc1
InChI:   InChI=1/C12H9Cl2NO/c13-10-2-1-9(12(14)7-10)8-16-11-3-5-15-6-4-11/h1-7H,8H2

Download   format file 
Drug Similarity  |  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)=44.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.116 g/mol  logS: -3.4136  SlogP: 4.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605572  Sterimol/B1: 2.37494  Sterimol/B2: 2.37516  Sterimol/B3: 2.53204
  Sterimol/B4: 6.41132  Sterimol/L: 14.5657 
 
 Surface and Volume Properties
  Accessible surface: 444.87  Positive charged surface: 213.863  Negative charged surface: 231.007  Volume: 222.375
  Hydrophobic surface: 424.639  Hydrophilic surface: 20.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.