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


ENAMINE-ZINC06559380

 MMsINC code: MMs01673929
Type: Neutral
Formula: C13H15Cl2NO4
SMILES:   Clc1cc(Cl)cc(C(OCC(OC(C)(C)C)=O)=O)c1N
InChI:   InChI=1/C13H15Cl2NO4/c1-13(2,3)20-10(17)6-19-12(18)8-4-7(14)5-9(15)11(8)16/h4-5H,6,16H2,1-3H3

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)=78.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.172 g/mol  logS: -4.34587  SlogP: 3.0741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370905  Sterimol/B1: 2.41865  Sterimol/B2: 4.81768  Sterimol/B3: 4.90178
  Sterimol/B4: 4.97936  Sterimol/L: 16.8565 
 
 Surface and Volume Properties
  Accessible surface: 540.184  Positive charged surface: 278.528  Negative charged surface: 261.656  Volume: 272.875
  Hydrophobic surface: 392.538  Hydrophilic surface: 147.646
 
 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.