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ACROSORGANICS-ZINC02031161

 MMsINC code: MMs00012465
Type: Neutral
Formula: C5H8O
SMILES:   O=C\C=C\CC
InChI:   InChI=1/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.27041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.96494  SlogP: 1.1515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980695  Sterimol/B1: 2.50784  Sterimol/B2: 2.52435  Sterimol/B3: 3.26318
  Sterimol/B4: 3.375  Sterimol/L: 9.91635 
 
 Surface and Volume Properties
  Accessible surface: 270.311  Positive charged surface: 174.535  Negative charged surface: 95.7757  Volume: 97.875
  Hydrophobic surface: 167.46  Hydrophilic surface: 102.851
 
 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.