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PUBCHEM-ZINC05766963

 MMsINC code: MMs03379909
Type: Neutral
Formula: C14H24O
SMILES:   O=CCCC(C)C1C(CCC=C1C)(C)C
InChI:   InChI=1/C14H24O/c1-11-7-5-9-14(3,4)13(11)12(2)8-6-10-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=123.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.04846  SlogP: 3.9841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165488  Sterimol/B1: 1.99268  Sterimol/B2: 3.21704  Sterimol/B3: 3.29175
  Sterimol/B4: 7.03938  Sterimol/L: 12.7231 
 
 Surface and Volume Properties
  Accessible surface: 420.28  Positive charged surface: 285.051  Negative charged surface: 135.229  Volume: 235.375
  Hydrophobic surface: 297.472  Hydrophilic surface: 122.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.