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NCID-ZINC04692399

 MMsINC code: MMs02393975
Type: Neutral
Formula: C16H30O
SMILES:   O=C1CCC(CC1C(CCC)C)C(CCC)C
InChI:   InChI=1/C16H30O/c1-5-7-12(3)14-9-10-16(17)15(11-14)13(4)8-6-2/h12-15H,5-11H2,1-4H3/t12-,13+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=49.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.415 g/mol  logS: -5.59208  SlogP: 4.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070755  Sterimol/B1: 2.06473  Sterimol/B2: 2.69361  Sterimol/B3: 3.24805
  Sterimol/B4: 9.09855  Sterimol/L: 12.3297 
 
 Surface and Volume Properties
  Accessible surface: 517.015  Positive charged surface: 384.151  Negative charged surface: 132.865  Volume: 280.25
  Hydrophobic surface: 407.156  Hydrophilic surface: 109.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.