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


ENAMINE-ZINC03409353

 MMsINC code: MMs01424686
Type: Neutral
Formula: C11H9Cl2NO3
SMILES:   Clc1cc(ccc1Cl)\C=C\C(OCC(=O)N)=O
InChI:   InChI=1/C11H9Cl2NO3/c12-8-3-1-7(5-9(8)13)2-4-11(16)17-6-10(14)15/h1-5H,6H2,(H2,14,15)/b4-2+

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)=45.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.103 g/mol  logS: -4.01957  SlogP: 2.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00380377  Sterimol/B1: 2.3744  Sterimol/B2: 2.3757  Sterimol/B3: 2.55166
  Sterimol/B4: 6.50275  Sterimol/L: 16.7163 
 
 Surface and Volume Properties
  Accessible surface: 479.777  Positive charged surface: 207.395  Negative charged surface: 272.381  Volume: 225.5
  Hydrophobic surface: 324.254  Hydrophilic surface: 155.523
 
 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.