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PUBCHEM-ZINC06020233

 MMsINC code: MMs03495308
Type: Neutral
Formula: C5H8Cl2O
SMILES:   ClC(C(=O)C(Cl)C)C
InChI:   InChI=1/C5H8Cl2O/c1-3(6)5(8)4(2)7/h3-4H,1-2H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.024 g/mol  logS: -2.10687  SlogP: 2.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221142  Sterimol/B1: 2.10975  Sterimol/B2: 3.50221  Sterimol/B3: 4.0711
  Sterimol/B4: 4.36949  Sterimol/L: 8.95987 
 
 Surface and Volume Properties
  Accessible surface: 316.654  Positive charged surface: 126.127  Negative charged surface: 190.527  Volume: 134.5
  Hydrophobic surface: 124.266  Hydrophilic surface: 192.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.