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PUBCHEM-ZINC06184842

 MMsINC code: MMs03585834
Type: Neutral
Formula: C4H8O4
SMILES:   OC(O)CCC(O)=O
InChI:   InChI=1/C4H8O4/c5-3(6)1-2-4(7)8/h3,5-6H,1-2H2,(H,7,8)

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Potential Energy
Epot(MMFF94)=-17.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.104 g/mol  logS: 0.85428  SlogP: -0.8381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115155  Sterimol/B1: 2.45874  Sterimol/B2: 2.56816  Sterimol/B3: 3.00698
  Sterimol/B4: 3.59635  Sterimol/L: 10.3089 
 
 Surface and Volume Properties
  Accessible surface: 286.511  Positive charged surface: 189.571  Negative charged surface: 96.9399  Volume: 105.375
  Hydrophobic surface: 87.8048  Hydrophilic surface: 198.7062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03585835
PUBCHEM-ZINC06184842