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PUBCHEM-ZINC05751120

 MMsINC code: MMs03370620
Type: Neutral
Formula: C15H26O
SMILES:   O=C1CCCC2(CCC(CC12C)C(C)C)C
InChI:   InChI=1/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=176.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.66137  SlogP: 4.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2479  Sterimol/B1: 2.11012  Sterimol/B2: 3.50054  Sterimol/B3: 3.73227
  Sterimol/B4: 5.71608  Sterimol/L: 11.3654 
 
 Surface and Volume Properties
  Accessible surface: 408.614  Positive charged surface: 280.618  Negative charged surface: 127.996  Volume: 241
  Hydrophobic surface: 318.644  Hydrophilic surface: 89.97
 
 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.