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PUBCHEM-ZINC04823395

 MMsINC code: MMs03175435
Type: Neutral
Formula: C15H24O
SMILES:   O(CCC=1C2CC(CC=1)C2(C)C)CC(C)=C
InChI:   InChI=1/C15H24O/c1-11(2)10-16-8-7-12-5-6-13-9-14(12)15(13,3)4/h5,13-14H,1,6-10H2,2-4H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -3.65733  SlogP: 3.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1013  Sterimol/B1: 3.28179  Sterimol/B2: 3.34654  Sterimol/B3: 4.39376
  Sterimol/B4: 4.52714  Sterimol/L: 15.317 
 
 Surface and Volume Properties
  Accessible surface: 497.209  Positive charged surface: 306.057  Negative charged surface: 121.631  Volume: 254.875
  Hydrophobic surface: 406.545  Hydrophilic surface: 90.664
 
 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.