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


ASINEX-ZINC04897400

 MMsINC code: MMs00398122
Type: Neutral
Formula: C14H11Cl2NO2
SMILES:   Clc1cc(NCc2cc3OCOc3cc2)cc(Cl)c1
InChI:   InChI=1/C14H11Cl2NO2/c15-10-4-11(16)6-12(5-10)17-7-9-1-2-13-14(3-9)19-8-18-13/h1-6,17H,7-8H2

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)=53.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.153 g/mol  logS: -4.37292  SlogP: 4.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758902  Sterimol/B1: 2.66533  Sterimol/B2: 4.00222  Sterimol/B3: 4.80673
  Sterimol/B4: 5.36612  Sterimol/L: 15.49 
 
 Surface and Volume Properties
  Accessible surface: 507.395  Positive charged surface: 243.696  Negative charged surface: 263.699  Volume: 250.75
  Hydrophobic surface: 431.954  Hydrophilic surface: 75.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.