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PUBCHEM-ZINC05191517

 MMsINC code: MMs03222339
Type: Neutral
Formula: C15H24O2
SMILES:   O(C(\C=C\C=1C(CCCC=1C)(C)C)C)C(=O)C
InChI:   InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3/b9-8+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -4.28537  SlogP: 4.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111015  Sterimol/B1: 2.36964  Sterimol/B2: 3.43852  Sterimol/B3: 3.80449
  Sterimol/B4: 6.96654  Sterimol/L: 14.0134 
 
 Surface and Volume Properties
  Accessible surface: 496.956  Positive charged surface: 343.086  Negative charged surface: 153.869  Volume: 263.25
  Hydrophobic surface: 398.922  Hydrophilic surface: 98.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.