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PUBCHEM-ZINC05962521

 MMsINC code: MMs03462776
Type: Neutral
Formula: C16H30NO2+
SMILES:   O(CC1C2[N+](CCC1)(CCCC2)C)C(=O)CC(C)C
InChI:   InChI=1/C16H30NO2/c1-13(2)11-16(18)19-12-14-7-6-10-17(3)9-5-4-8-15(14)17/h13-15H,4-12H2,1-3H3/q+1/t14-,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=68.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.421 g/mol  logS: -2.38865  SlogP: 2.9848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586301  Sterimol/B1: 3.22053  Sterimol/B2: 3.32617  Sterimol/B3: 4.54467
  Sterimol/B4: 5.50748  Sterimol/L: 15.768 
 
 Surface and Volume Properties
  Accessible surface: 527.2  Positive charged surface: 427.196  Negative charged surface: 100.004  Volume: 291.25
  Hydrophobic surface: 436.968  Hydrophilic surface: 90.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.