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PUBCHEM-ZINC05561155

 MMsINC code: MMs03307293
Type: Ionized
Formula: C16H30NO2+
SMILES:   O1CC[NH2+]C(CCCC\C=C\CCCC1=O)CCC
InChI:   InChI=1/C16H29NO2/c1-2-10-15-11-8-6-4-3-5-7-9-12-16(18)19-14-13-17-15/h3,5,15,17H,2,4,6-14H2,1H3/p+1/b5-3+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.421 g/mol  logS: -2.83331  SlogP: 2.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138825  Sterimol/B1: 2.29727  Sterimol/B2: 5.1704  Sterimol/B3: 5.59417
  Sterimol/B4: 5.59501  Sterimol/L: 14.1611 
 
 Surface and Volume Properties
  Accessible surface: 522.785  Positive charged surface: 427.982  Negative charged surface: 94.8025  Volume: 305.625
  Hydrophobic surface: 439.727  Hydrophilic surface: 83.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03307292
PUBCHEM-ZINC05561155