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NCID-ZINC01656303

 MMsINC code: MMs02294809
Type: Neutral
Formula: C8H12O
SMILES:   OC(CCC=C)(C#C)C
InChI:   InChI=1/C8H12O/c1-4-6-7-8(3,9)5-2/h2,4,9H,1,6-7H2,3H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.84068  SlogP: 1.33681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159515  Sterimol/B1: 2.00666  Sterimol/B2: 2.73413  Sterimol/B3: 3.65118
  Sterimol/B4: 4.79502  Sterimol/L: 11.5287 
 
 Surface and Volume Properties
  Accessible surface: 345.978  Positive charged surface: 191.816  Negative charged surface: 154.162  Volume: 147.75
  Hydrophobic surface: 233.946  Hydrophilic surface: 112.032
 
 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.