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PUBCHEM-ZINC05723312

 MMsINC code: MMs03359646
Type: Neutral
Formula: C16H29NO
SMILES:   O=C(N(CC1C(CC(=CC1C)C)C)CC(C)C)C
InChI:   InChI=1/C16H29NO/c1-11(2)9-17(15(6)18)10-16-13(4)7-12(3)8-14(16)5/h7,11,13-14,16H,8-10H2,1-6H3/t13-,14+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=86.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.414 g/mol  logS: -2.76612  SlogP: 3.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201818  Sterimol/B1: 2.10401  Sterimol/B2: 2.1583  Sterimol/B3: 5.48815
  Sterimol/B4: 7.23057  Sterimol/L: 13.7625 
 
 Surface and Volume Properties
  Accessible surface: 498.817  Positive charged surface: 354.474  Negative charged surface: 144.343  Volume: 286.25
  Hydrophobic surface: 399.834  Hydrophilic surface: 98.983
 
 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.