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PUBCHEM-ZINC05651184

 MMsINC code: MMs03337459
Type: Ionized
Formula: C15H28NO2+
SMILES:   O1C2(OCC1C1[NH2+]CCCC1)CCCCC2CC
InChI:   InChI=1/C15H27NO2/c1-2-12-7-3-5-9-15(12)17-11-14(18-15)13-8-4-6-10-16-13/h12-14,16H,2-11H2,1H3/p+1/t12-,13+,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.394 g/mol  logS: -2.76545  SlogP: 1.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177507  Sterimol/B1: 2.52743  Sterimol/B2: 3.80585  Sterimol/B3: 4.67174
  Sterimol/B4: 7.79878  Sterimol/L: 13.1879 
 
 Surface and Volume Properties
  Accessible surface: 499.077  Positive charged surface: 423.861  Negative charged surface: 75.2164  Volume: 273.625
  Hydrophobic surface: 437.428  Hydrophilic surface: 61.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03337458
PUBCHEM-ZINC05651184