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PUBCHEM-ZINC05818832

 MMsINC code: MMs03398010
Type: Neutral
Formula: C5H8Cl2O
SMILES:   ClC(Cl)(C(=O)C)CC
InChI:   InChI=1/C5H8Cl2O/c1-3-5(6,7)4(2)8/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.024 g/mol  logS: -2.04475  SlogP: 2.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180999  Sterimol/B1: 2.49102  Sterimol/B2: 2.99244  Sterimol/B3: 4.06269
  Sterimol/B4: 4.70793  Sterimol/L: 9.04181 
 
 Surface and Volume Properties
  Accessible surface: 303.358  Positive charged surface: 127.063  Negative charged surface: 176.294  Volume: 132.75
  Hydrophobic surface: 145.987  Hydrophilic surface: 157.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.