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ALFAAESAR-ZINC02165852

 MMsINC code: MMs00022680
Type: Neutral
Formula: C8H14O
SMILES:   OC(C(C)=C)CC(C)=C
InChI:   InChI=1/C8H14O/c1-6(2)5-8(9)7(3)4/h8-9H,1,3,5H2,2,4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -0.92318  SlogP: 1.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115789  Sterimol/B1: 2.69839  Sterimol/B2: 2.72142  Sterimol/B3: 3.50932
  Sterimol/B4: 4.81595  Sterimol/L: 10.3036 
 
 Surface and Volume Properties
  Accessible surface: 339.78  Positive charged surface: 200.266  Negative charged surface: 139.514  Volume: 151.75
  Hydrophobic surface: 235.057  Hydrophilic surface: 104.723
 
 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.