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PUBCHEM-ZINC05460778

 MMsINC code: MMs03276475
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C=C\CCC)CC
InChI:   InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.39249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.98809  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477744  Sterimol/B1: 2.61126  Sterimol/B2: 2.73384  Sterimol/B3: 3.36993
  Sterimol/B4: 3.37811  Sterimol/L: 13.0737 
 
 Surface and Volume Properties
  Accessible surface: 360.273  Positive charged surface: 253.378  Negative charged surface: 106.895  Volume: 151.75
  Hydrophobic surface: 272.948  Hydrophilic surface: 87.325
 
 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.