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FRINTON-ZINC02584538

 MMsINC code: MMs01728077
Type: Neutral
Formula: C5H8O4
SMILES:   O(C(COC=O)C)C=O
InChI:   InChI=1/C5H8O4/c1-5(9-4-7)2-8-3-6/h3-5H,2H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.115 g/mol  logS: -0.52665  SlogP: -0.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170095  Sterimol/B1: 2.26042  Sterimol/B2: 2.86274  Sterimol/B3: 3.2089
  Sterimol/B4: 5.18364  Sterimol/L: 10.1613 
 
 Surface and Volume Properties
  Accessible surface: 314.073  Positive charged surface: 203.581  Negative charged surface: 110.492  Volume: 120.75
  Hydrophobic surface: 135.81  Hydrophilic surface: 178.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.