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PUBCHEM-ZINC06761088

 MMsINC code: MMs03854389
Type: Neutral
Formula: C5H8O4
SMILES:   O1C(CO)C(O)CC1=O
InChI:   InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: 0.37561  SlogP: -1.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162817  Sterimol/B1: 2.73655  Sterimol/B2: 2.86908  Sterimol/B3: 3.69203
  Sterimol/B4: 4.03843  Sterimol/L: 8.96048 
 
 Surface and Volume Properties
  Accessible surface: 294.812  Positive charged surface: 203.614  Negative charged surface: 91.1977  Volume: 114
  Hydrophobic surface: 125.614  Hydrophilic surface: 169.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.