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


CHEMBRIDGE-ZINC04810696

 MMsINC code: MMs00789250
Type: Neutral
Formula: C17H16Cl3NO4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)ccc1OCCOC
InChI:   InChI=1/C17H16Cl3NO4/c1-23-6-7-24-16-5-3-12(19)9-14(16)21-17(22)10-25-15-4-2-11(18)8-13(15)20/h2-5,8-9H,6-7,10H2,1H3,(H,21,22)

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)=102.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.677 g/mol  logS: -5.82758  SlogP: 4.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256289  Sterimol/B1: 1.969  Sterimol/B2: 2.73857  Sterimol/B3: 3.58992
  Sterimol/B4: 11.7867  Sterimol/L: 17.2032 
 
 Surface and Volume Properties
  Accessible surface: 664.093  Positive charged surface: 345.097  Negative charged surface: 318.997  Volume: 340.125
  Hydrophobic surface: 609.416  Hydrophilic surface: 54.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.