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


CHEMBRIDGE-ZINC02902865

 MMsINC code: MMs00739568
Type: Neutral
Formula: C21H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C21H16Cl2N2O3/c22-16-9-10-20(19(23)12-16)27-14-21(26)25-24-13-15-5-4-8-18(11-15)28-17-6-2-1-3-7-17/h1-13H,14H2,(H,25,26)/b24-13+

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)=121.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.276 g/mol  logS: -6.86626  SlogP: 5.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266679  Sterimol/B1: 2.31536  Sterimol/B2: 2.8745  Sterimol/B3: 4.67936
  Sterimol/B4: 7.15891  Sterimol/L: 23.1294 
 
 Surface and Volume Properties
  Accessible surface: 708.026  Positive charged surface: 342.001  Negative charged surface: 366.025  Volume: 367
  Hydrophobic surface: 618.495  Hydrophilic surface: 89.531
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.