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PUBCHEM-ZINC06021119

 MMsINC code: MMs03496350
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1273 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: 0.197409  Sterimol/B1: 2.65448  Sterimol/B2: 3.03353  Sterimol/B3: 3.70973
  Sterimol/B4: 4.47547  Sterimol/L: 8.17263 
 
 Surface and Volume Properties
  Accessible surface: 271.226  Positive charged surface: 111.624  Negative charged surface: 159.601  Volume: 104.5
  Hydrophobic surface: 81.068  Hydrophilic surface: 190.158
 
 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
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Ions/Tautomers related molecules: no related molecules available.