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PUBCHEM-ZINC05761807

 MMsINC code: MMs03375150
Type: Neutral
Formula: C8H16O
SMILES:   OC(\C(=C/CC)\C)CC
InChI:   InChI=1/C8H16O/c1-4-6-7(3)8(9)5-2/h6,8-9H,4-5H2,1-3H3/b7-6-/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.27578  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146998  Sterimol/B1: 2.98257  Sterimol/B2: 3.17832  Sterimol/B3: 3.36448
  Sterimol/B4: 5.18794  Sterimol/L: 10.6682 
 
 Surface and Volume Properties
  Accessible surface: 352.192  Positive charged surface: 248.14  Negative charged surface: 104.052  Volume: 155.375
  Hydrophobic surface: 259.505  Hydrophilic surface: 92.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.