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


PUBCHEM-ZINC03127919

 MMsINC code: MMs02997936
Type: Neutral
Formula: C13H14Cl2N2O2
SMILES:   Clc1cc2n(CCCOC(=O)C)c(nc2cc1Cl)C
InChI:   InChI=1/C13H14Cl2N2O2/c1-8-16-12-6-10(14)11(15)7-13(12)17(8)4-3-5-19-9(2)18/h6-7H,3-5H2,1-2H3

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)=27.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.173 g/mol  logS: -3.77676  SlogP: 3.87112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065386  Sterimol/B1: 2.29863  Sterimol/B2: 3.28768  Sterimol/B3: 3.40639
  Sterimol/B4: 9.25151  Sterimol/L: 15.9882 
 
 Surface and Volume Properties
  Accessible surface: 531.694  Positive charged surface: 264.861  Negative charged surface: 266.833  Volume: 262.75
  Hydrophobic surface: 455.809  Hydrophilic surface: 75.885
 
 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.