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PUBCHEM-ZINC05309935

 MMsINC code: MMs03236829
Type: Neutral
Formula: C12H24O
SMILES:   OC(C(CCCC)C=C)(CC)CC
InChI:   InChI=1/C12H24O/c1-5-9-10-11(6-2)12(13,7-3)8-4/h6,11,13H,2,5,7-10H2,1,3-4H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -2.88499  SlogP: 3.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146002  Sterimol/B1: 2.83463  Sterimol/B2: 4.17366  Sterimol/B3: 4.1957
  Sterimol/B4: 5.62542  Sterimol/L: 12.3958 
 
 Surface and Volume Properties
  Accessible surface: 433.933  Positive charged surface: 313.189  Negative charged surface: 120.743  Volume: 222.125
  Hydrophobic surface: 318.527  Hydrophilic surface: 115.406
 
 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.