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PUBCHEM-ZINC05454378

 MMsINC code: MMs03273865
Type: Neutral
Formula: C14H28O2
SMILES:   OC(\C=C\C(O)(CC(C)C)C)(CC(C)C)C
InChI:   InChI=1/C14H28O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h7-8,11-12,15-16H,9-10H2,1-6H3/b8-7+/t13-,14+

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Potential Energy
Epot(MMFF94)=62.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.376 g/mol  logS: -3.46454  SlogP: 3.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986117  Sterimol/B1: 2.24349  Sterimol/B2: 3.73061  Sterimol/B3: 4.39826
  Sterimol/B4: 4.82864  Sterimol/L: 15.6086 
 
 Surface and Volume Properties
  Accessible surface: 498.312  Positive charged surface: 361.839  Negative charged surface: 136.473  Volume: 261.625
  Hydrophobic surface: 344.111  Hydrophilic surface: 154.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.