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PUBCHEM-ZINC05373234

 MMsINC code: MMs03250157
Type: Neutral
Formula: C15H28O
SMILES:   OC(CC\C=C(/CCCC(C)C)\C)(C=C)C
InChI:   InChI=1/C15H28O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,11,13,16H,1,7-10,12H2,2-5H3/b14-11+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.388 g/mol  logS: -4.65516  SlogP: 4.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654528  Sterimol/B1: 3.44404  Sterimol/B2: 3.53894  Sterimol/B3: 3.93679
  Sterimol/B4: 5.37652  Sterimol/L: 15.9669 
 
 Surface and Volume Properties
  Accessible surface: 530.206  Positive charged surface: 372.035  Negative charged surface: 158.171  Volume: 272.25
  Hydrophobic surface: 392.367  Hydrophilic surface: 137.839
 
 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.