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ALFAAESAR-ZINC02165853

 MMsINC code: MMs00022681
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-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2025 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: 0.123239  Sterimol/B1: 2.33879  Sterimol/B2: 3.03869  Sterimol/B3: 3.06133
  Sterimol/B4: 4.74682  Sterimol/L: 10.3079 
 
 Surface and Volume Properties
  Accessible surface: 339.275  Positive charged surface: 199.884  Negative charged surface: 139.39  Volume: 153.25
  Hydrophobic surface: 234.532  Hydrophilic surface: 104.743
 
 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.