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PUBCHEM-ZINC04623802

 MMsINC code: MMs03142791
Type: Neutral
Formula: C15H26O
SMILES:   OC\C=C(\CC\C=C(/CCC=C(C)C)\C)/C
InChI:   InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-

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Potential Energy
Epot(MMFF94)=52.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.25275  SlogP: 4.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972513  Sterimol/B1: 2.90125  Sterimol/B2: 2.92253  Sterimol/B3: 5.06377
  Sterimol/B4: 6.24932  Sterimol/L: 15.5699 
 
 Surface and Volume Properties
  Accessible surface: 533.22  Positive charged surface: 371.755  Negative charged surface: 161.465  Volume: 269.625
  Hydrophobic surface: 435.404  Hydrophilic surface: 97.816
 
 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.