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PUBCHEM-ZINC01532635

 MMsINC code: MMs02813678
Type: Neutral
Formula: C15H28O
SMILES:   OCCC(CC\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.388 g/mol  logS: -4.65514  SlogP: 4.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940784  Sterimol/B1: 2.71605  Sterimol/B2: 4.08052  Sterimol/B3: 4.44006
  Sterimol/B4: 6.88724  Sterimol/L: 13.9342 
 
 Surface and Volume Properties
  Accessible surface: 520.132  Positive charged surface: 378.762  Negative charged surface: 141.369  Volume: 272.625
  Hydrophobic surface: 428.691  Hydrophilic surface: 91.441
 
 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.