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PUBCHEM-ZINC05411484

 MMsINC code: MMs03260492
Type: Neutral
Formula: C5H8O4
SMILES:   OC(CC(=O)C=O)CO
InChI:   InChI=1/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: 0.56872  SlogP: -1.5023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103687  Sterimol/B1: 2.42384  Sterimol/B2: 2.70584  Sterimol/B3: 2.89653
  Sterimol/B4: 3.7861  Sterimol/L: 11.1132 
 
 Surface and Volume Properties
  Accessible surface: 301.75  Positive charged surface: 198.984  Negative charged surface: 102.766  Volume: 118.5
  Hydrophobic surface: 108.075  Hydrophilic surface: 193.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.