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PUBCHEM-ZINC03132664

 MMsINC code: MMs02999198
Type: Neutral
Formula: C11H20O
SMILES:   OC(CCC(C)=C)CCC(C)=C
InChI:   InChI=1/C11H20O/c1-9(2)5-7-11(12)8-6-10(3)4/h11-12H,1,3,5-8H2,2,4H3

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Potential Energy
Epot(MMFF94)=22.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.46244  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729304  Sterimol/B1: 2.19312  Sterimol/B2: 2.76578  Sterimol/B3: 3.849
  Sterimol/B4: 4.62361  Sterimol/L: 13.5197 
 
 Surface and Volume Properties
  Accessible surface: 438.19  Positive charged surface: 290.246  Negative charged surface: 147.944  Volume: 204.25
  Hydrophobic surface: 330.354  Hydrophilic surface: 107.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.