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


NCID-ZINC01758971

 MMsINC code: MMs02366259
Type: Neutral
Formula: C6H11Cl2NO2
SMILES:   ClCCN(CC(O)=O)CCCl
InChI:   InChI=1/C6H11Cl2NO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)

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)=41.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.065 g/mol  logS: -1.01483  SlogP: 0.8506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176974  Sterimol/B1: 2.66053  Sterimol/B2: 3.33589  Sterimol/B3: 4.20908
  Sterimol/B4: 6.61479  Sterimol/L: 10.5863 
 
 Surface and Volume Properties
  Accessible surface: 381.945  Positive charged surface: 190.666  Negative charged surface: 191.279  Volume: 169.25
  Hydrophobic surface: 143.949  Hydrophilic surface: 237.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.