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PUBCHEM-ZINC06031988

 MMsINC code: MMs03504661
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.833 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: 0.194507  Sterimol/B1: 1.969  Sterimol/B2: 3.19603  Sterimol/B3: 3.2295
  Sterimol/B4: 5.22458  Sterimol/L: 10.3412 
 
 Surface and Volume Properties
  Accessible surface: 308.493  Positive charged surface: 224.607  Negative charged surface: 83.8862  Volume: 127.5
  Hydrophobic surface: 120.797  Hydrophilic surface: 187.696
 
 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.