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NCID-ZINC06010167

 MMsINC code: MMs02516893
Type: Neutral
Formula: C16H33N3O8
SMILES:   O1C(C)C(O)C(O)C(O)C1NCCNCCNC1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)18-5-3-17-4-6-19-16-14(25)12(23)10(21)8(2)27-16/h7-25H,3-6H2,1-2H3/t7-,8+,9+,10-,11+,12-,13+,14-,15-,16+

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Potential Energy
Epot(MMFF94)=125.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.453 g/mol  logS: 1.32504  SlogP: -4.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258167  Sterimol/B1: 2.18894  Sterimol/B2: 3.20112  Sterimol/B3: 3.36373
  Sterimol/B4: 6.62694  Sterimol/L: 20.7814 
 
 Surface and Volume Properties
  Accessible surface: 704.193  Positive charged surface: 573.878  Negative charged surface: 130.315  Volume: 364.625
  Hydrophobic surface: 380.47  Hydrophilic surface: 323.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02516894
NCID-ZINC06010167