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NCID-ZINC01577435

 MMsINC code: MMs02235664
Type: Neutral
Formula: C15H28O
SMILES:   O=C1C(CC(CC1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H28O/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6/h9-14H,7-8H2,1-6H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.388 g/mol  logS: -4.76341  SlogP: 4.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162865  Sterimol/B1: 2.23014  Sterimol/B2: 2.4916  Sterimol/B3: 4.34839
  Sterimol/B4: 8.36693  Sterimol/L: 12.1264 
 
 Surface and Volume Properties
  Accessible surface: 458.783  Positive charged surface: 324.178  Negative charged surface: 134.605  Volume: 261.5
  Hydrophobic surface: 328.285  Hydrophilic surface: 130.498
 
 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.