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IBS-ZINC04024427

 MMsINC code: MMs01874581
Type: Neutral
Formula: C13H24O
SMILES:   O1C(CC(C)C)C(CCC1C)C(C)=C
InChI:   InChI=1/C13H24O/c1-9(2)8-13-12(10(3)4)7-6-11(5)14-13/h9,11-13H,3,6-8H2,1-2,4-5H3/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.06875  SlogP: 3.7923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296564  Sterimol/B1: 2.20298  Sterimol/B2: 2.57733  Sterimol/B3: 4.47409
  Sterimol/B4: 7.85291  Sterimol/L: 11.1926 
 
 Surface and Volume Properties
  Accessible surface: 427.542  Positive charged surface: 304.255  Negative charged surface: 123.287  Volume: 233.25
  Hydrophobic surface: 335.09  Hydrophilic surface: 92.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.