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PUBCHEM-ZINC06031990

 MMsINC code: MMs03504664
Type: Neutral
Formula: C5H12O4
SMILES:   OC(C(O)CO)(CO)C
InChI:   InChI=1/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.147 g/mol  logS: 0.89241  SlogP: -1.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253332  Sterimol/B1: 2.00345  Sterimol/B2: 2.79657  Sterimol/B3: 4.09994
  Sterimol/B4: 4.48238  Sterimol/L: 10.3579 
 
 Surface and Volume Properties
  Accessible surface: 310.046  Positive charged surface: 226.662  Negative charged surface: 83.3831  Volume: 127.125
  Hydrophobic surface: 118.628  Hydrophilic surface: 191.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.