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NCID-ZINC04802562

 MMsINC code: MMs02407591
Type: Ionized
Formula: C11H22NO5+
SMILES:   O1C(C2OC(OC2C1OC)(C)C)C[NH2+]CCO
InChI:   InChI=1/C11H21NO5/c1-11(2)16-8-7(6-12-4-5-13)15-10(14-3)9(8)17-11/h7-10,12-13H,4-6H2,1-3H3/p+1/t7-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.299 g/mol  logS: -0.5899  SlogP: -1.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166804  Sterimol/B1: 2.41743  Sterimol/B2: 2.52647  Sterimol/B3: 5.35488
  Sterimol/B4: 7.96199  Sterimol/L: 12.7268 
 
 Surface and Volume Properties
  Accessible surface: 483.204  Positive charged surface: 413.387  Negative charged surface: 69.8172  Volume: 239.625
  Hydrophobic surface: 349.264  Hydrophilic surface: 133.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02407590
NCID-ZINC04802562