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PUBCHEM-ZINC02572126

 MMsINC code: MMs02903076
Type: Neutral
Formula: C5H8O3
SMILES:   O(C(=O)CCC=O)C
InChI:   InChI=1/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.80033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.116 g/mol  logS: 0.2049  SlogP: 0.1385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622883  Sterimol/B1: 2.53596  Sterimol/B2: 2.61819  Sterimol/B3: 2.7714
  Sterimol/B4: 3.03052  Sterimol/L: 11.0192 
 
 Surface and Volume Properties
  Accessible surface: 297.62  Positive charged surface: 216.953  Negative charged surface: 80.6666  Volume: 112.5
  Hydrophobic surface: 190.565  Hydrophilic surface: 107.055
 
 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.