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NCID-ZINC01589900

 MMsINC code: MMs02245033
Type: Neutral
Formula: C15H28O
SMILES:   O=C1C(CC(CC1C(C)(C)C)C)C(C)(C)C
InChI:   InChI=1/C15H28O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h10-12H,8-9H2,1-7H3/t10-,11+,12-

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Potential Energy
Epot(MMFF94)=86.5566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.388 g/mol  logS: -4.76341  SlogP: 4.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188727  Sterimol/B1: 2.00861  Sterimol/B2: 3.28785  Sterimol/B3: 3.38774
  Sterimol/B4: 7.7935  Sterimol/L: 12.2028 
 
 Surface and Volume Properties
  Accessible surface: 448.908  Positive charged surface: 324.18  Negative charged surface: 124.727  Volume: 259.375
  Hydrophobic surface: 326.18  Hydrophilic surface: 122.728
 
 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.