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PUBCHEM-ZINC05751970

 MMsINC code: MMs03371235
Type: Ionized
Formula: C14H26NO2+
SMILES:   O1C(COC12CC(CCC2)C)C1[NH2+]CCCC1
InChI:   InChI=1/C14H25NO2/c1-11-5-4-7-14(9-11)16-10-13(17-14)12-6-2-3-8-15-12/h11-13,15H,2-10H2,1H3/p+1/t11-,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=38.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.367 g/mol  logS: -2.56368  SlogP: 1.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111437  Sterimol/B1: 2.43413  Sterimol/B2: 3.67179  Sterimol/B3: 4.34555
  Sterimol/B4: 6.1136  Sterimol/L: 14.5873 
 
 Surface and Volume Properties
  Accessible surface: 485.729  Positive charged surface: 418.743  Negative charged surface: 66.9862  Volume: 255.875
  Hydrophobic surface: 427.009  Hydrophilic surface: 58.72
 
 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:


MMs03371234
PUBCHEM-ZINC05751970