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PUBCHEM-ZINC05454149

 MMsINC code: MMs03273772
Type: Neutral
Formula: C8H16O
SMILES:   OC(C(C)=C)CC(C)C
InChI:   InChI=1/C8H16O/c1-6(2)5-8(9)7(3)4/h6,8-9H,3,5H2,1-2,4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.4606  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151234  Sterimol/B1: 2.53375  Sterimol/B2: 2.53659  Sterimol/B3: 4.18392
  Sterimol/B4: 4.81225  Sterimol/L: 10.3378 
 
 Surface and Volume Properties
  Accessible surface: 345.779  Positive charged surface: 229.941  Negative charged surface: 115.838  Volume: 154.75
  Hydrophobic surface: 231.968  Hydrophilic surface: 113.811
 
 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.