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PUBCHEM-ZINC02032390

 MMsINC code: MMs02859369
Type: Neutral
Formula: C11H22O
SMILES:   OC(CC(C)=C)CCCCCC
InChI:   InChI=1/C11H22O/c1-4-5-6-7-8-11(12)9-10(2)3/h11-12H,2,4-9H2,1,3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=17.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -2.99986  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529833  Sterimol/B1: 2.33698  Sterimol/B2: 3.15284  Sterimol/B3: 3.60412
  Sterimol/B4: 3.92016  Sterimol/L: 15.5569 
 
 Surface and Volume Properties
  Accessible surface: 447.21  Positive charged surface: 333.599  Negative charged surface: 113.611  Volume: 209.625
  Hydrophobic surface: 359.821  Hydrophilic surface: 87.389
 
 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.