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ACROSORGANICS-ZINC02556926

 MMsINC code: MMs00014234
Type: Neutral
Formula: C5H6O3
SMILES:   O(C(=O)\C=C\C=O)C
InChI:   InChI=1/C5H6O3/c1-8-5(7)3-2-4-6/h2-4H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.38709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.1 g/mol  logS: -0.53708  SlogP: -0.0855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172538  Sterimol/B1: 2.37478  Sterimol/B2: 2.37521  Sterimol/B3: 2.8795
  Sterimol/B4: 3.17127  Sterimol/L: 11.1141 
 
 Surface and Volume Properties
  Accessible surface: 292.581  Positive charged surface: 187.448  Negative charged surface: 105.133  Volume: 107.75
  Hydrophobic surface: 176.591  Hydrophilic surface: 115.99
 
 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.