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PUBCHEM-ZINC01843472

 MMsINC code: MMs02822547
Type: Neutral
Formula: C6H10O
SMILES:   O=CC\C=C\CC
InChI:   InChI=1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.16031  SlogP: 1.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122994  Sterimol/B1: 2.62456  Sterimol/B2: 2.75422  Sterimol/B3: 3.07581
  Sterimol/B4: 3.58172  Sterimol/L: 10.7381 
 
 Surface and Volume Properties
  Accessible surface: 301.914  Positive charged surface: 212.945  Negative charged surface: 88.9699  Volume: 115.75
  Hydrophobic surface: 195.276  Hydrophilic surface: 106.638
 
 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.