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NCID-ZINC04578553

 MMsINC code: MMs02391629
Type: Neutral
Formula: C15H26O
SMILES:   O=C1CC2C(CC1C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C15H26O/c1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3/h10-12H,6-9H2,1-5H3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=74.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.97482  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364361  Sterimol/B1: 3.17841  Sterimol/B2: 3.90757  Sterimol/B3: 4.90444
  Sterimol/B4: 4.90532  Sterimol/L: 10.2326 
 
 Surface and Volume Properties
  Accessible surface: 416.898  Positive charged surface: 285.203  Negative charged surface: 131.695  Volume: 247.625
  Hydrophobic surface: 303.362  Hydrophilic surface: 113.536
 
 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.