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


PUBCHEM-ZINC05751066

 MMsINC code: MMs03370582
Type: Neutral
Formula: C4H6Cl2O
SMILES:   ClC(C(=O)CCl)C
InChI:   InChI=1/C4H6Cl2O/c1-3(6)4(7)2-5/h3H,2H2,1H3/t3-/m1/s1

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)=17.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.997 g/mol  logS: -1.77966  SlogP: 1.8415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272001  Sterimol/B1: 2.30923  Sterimol/B2: 3.34125  Sterimol/B3: 3.73762
  Sterimol/B4: 3.91007  Sterimol/L: 9.32096 
 
 Surface and Volume Properties
  Accessible surface: 289.569  Positive charged surface: 112.061  Negative charged surface: 177.508  Volume: 116
  Hydrophobic surface: 103.671  Hydrophilic surface: 185.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.