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ALFAAESAR-ZINC05227717

 MMsINC code: MMs00025712
Type: Neutral
Formula: C5H8O
SMILES:   O=C(\C=C\C)C
InChI:   InChI=1/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.75588  SlogP: 1.1515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469894  Sterimol/B1: 2.37451  Sterimol/B2: 2.37588  Sterimol/B3: 2.52618
  Sterimol/B4: 3.70369  Sterimol/L: 9.66001 
 
 Surface and Volume Properties
  Accessible surface: 270.623  Positive charged surface: 163.547  Negative charged surface: 107.076  Volume: 99.25
  Hydrophobic surface: 213.756  Hydrophilic surface: 56.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.