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PUBCHEM-ZINC05447575

 MMsINC code: MMs03272427
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C(=C(\CC)/C)\C)C
InChI:   InChI=1/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.61845  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136121  Sterimol/B1: 2.15013  Sterimol/B2: 2.35458  Sterimol/B3: 3.3924
  Sterimol/B4: 5.62114  Sterimol/L: 8.70094 
 
 Surface and Volume Properties
  Accessible surface: 328.959  Positive charged surface: 217.292  Negative charged surface: 111.668  Volume: 146.625
  Hydrophobic surface: 283.418  Hydrophilic surface: 45.541
 
 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.