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NCID-ZINC01765518

 MMsINC code: MMs02369487
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-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2783 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: 0.0541069  Sterimol/B1: 2.38368  Sterimol/B2: 3.39733  Sterimol/B3: 3.56472
  Sterimol/B4: 3.71194  Sterimol/L: 15.4326 
 
 Surface and Volume Properties
  Accessible surface: 451.093  Positive charged surface: 334.707  Negative charged surface: 116.387  Volume: 208.75
  Hydrophobic surface: 362.418  Hydrophilic surface: 88.675
 
 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.