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PUBCHEM-ZINC06625083

 MMsINC code: MMs03827404
Type: Ionized
Formula: C14H26NO+
SMILES:   OC1CC\C=C\CC\C=C\CCC1[NH+](C)C
InChI:   InChI=1/C14H25NO/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h5-8,13-14,16H,3-4,9-12H2,1-2H3/p+1/b7-5+,8-6+/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=59.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.368 g/mol  logS: -0.9801  SlogP: 1.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303026  Sterimol/B1: 2.4151  Sterimol/B2: 3.8064  Sterimol/B3: 5.63448
  Sterimol/B4: 6.18  Sterimol/L: 11.6842 
 
 Surface and Volume Properties
  Accessible surface: 444.872  Positive charged surface: 367.913  Negative charged surface: 76.9593  Volume: 261.75
  Hydrophobic surface: 347.584  Hydrophilic surface: 97.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03827403
PUBCHEM-ZINC06625083