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ACROSORGANICS-ZINC00388229

 MMsINC code: MMs00006908
Type: Neutral
Formula: C5H8O4
SMILES:   O(C(=O)CC(OC)=O)C
InChI:   InChI=1/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: -0.2888  SlogP: -0.2775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353117  Sterimol/B1: 2.37499  Sterimol/B2: 2.37541  Sterimol/B3: 2.61113
  Sterimol/B4: 3.32269  Sterimol/L: 11.9923 
 
 Surface and Volume Properties
  Accessible surface: 315.598  Positive charged surface: 251.628  Negative charged surface: 63.9707  Volume: 122.75
  Hydrophobic surface: 232.251  Hydrophilic surface: 83.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.