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PUBCHEM-ZINC00901447

 MMsINC code: MMs02742276
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)=24.3251 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: 0.152682  Sterimol/B1: 2.54078  Sterimol/B2: 3.35024  Sterimol/B3: 3.8434
  Sterimol/B4: 4.04789  Sterimol/L: 9.18965 
 
 Surface and Volume Properties
  Accessible surface: 295.945  Positive charged surface: 198.359  Negative charged surface: 97.586  Volume: 113.5
  Hydrophobic surface: 121.429  Hydrophilic surface: 174.516
 
 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.