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


PUBCHEM-ZINC06036989

 MMsINC code: MMs03506964
Type: Neutral
Formula: C3H6Cl2O
SMILES:   ClC(C(Cl)O)C
InChI:   InChI=1/C3H6Cl2O/c1-2(4)3(5)6/h2-3,6H,1H3/t2-,3+/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)=11.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.986 g/mol  logS: -1.1265  SlogP: 2.0107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197407  Sterimol/B1: 2.65478  Sterimol/B2: 3.03291  Sterimol/B3: 3.71006
  Sterimol/B4: 4.47575  Sterimol/L: 8.17261 
 
 Surface and Volume Properties
  Accessible surface: 273.464  Positive charged surface: 112.785  Negative charged surface: 160.678  Volume: 104.625
  Hydrophobic surface: 81.4327  Hydrophilic surface: 192.0313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.