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SIAL-ZINC04974164

 MMsINC code: MMs03926596
Type: Ionized
Formula: C13H28NO6+
SMILES:   O1CCOCCOCCOCCOCCOCC1C[NH3+]
InChI:   InChI=1/C13H27NO6/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h13H,1-12,14H2/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.368 g/mol  logS: -0.26219  SlogP: -1.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211971  Sterimol/B1: 3.22735  Sterimol/B2: 3.39168  Sterimol/B3: 4.03617
  Sterimol/B4: 8.32747  Sterimol/L: 11.8815 
 
 Surface and Volume Properties
  Accessible surface: 496.637  Positive charged surface: 485.161  Negative charged surface: 11.4758  Volume: 290.625
  Hydrophobic surface: 477.344  Hydrophilic surface: 19.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs03926595
SIAL-ZINC04974164