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PUBCHEM-ZINC05819330

 MMsINC code: MMs03398431
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C(=C/CCC)\C)C
InChI:   InChI=1/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.80327  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127699  Sterimol/B1: 2.74344  Sterimol/B2: 3.72266  Sterimol/B3: 3.74039
  Sterimol/B4: 4.28046  Sterimol/L: 10.4526 
 
 Surface and Volume Properties
  Accessible surface: 349.375  Positive charged surface: 231.635  Negative charged surface: 117.74  Volume: 151.5
  Hydrophobic surface: 281.273  Hydrophilic surface: 68.102
 
 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.