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NCID-ZINC04803384

 MMsINC code: MMs02407981
Type: Neutral
Formula: C13H24N2O11
SMILES:   O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(O)C1OCN=[N+]([O-])C
InChI:   InChI=1/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6+,7-,8-,9-,10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=154.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.338 g/mol  logS: 0.91679  SlogP: -4.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124755  Sterimol/B1: 2.53056  Sterimol/B2: 2.99893  Sterimol/B3: 4.65926
  Sterimol/B4: 9.28361  Sterimol/L: 14.3668 
 
 Surface and Volume Properties
  Accessible surface: 588.939  Positive charged surface: 446.608  Negative charged surface: 142.331  Volume: 319
  Hydrophobic surface: 293.916  Hydrophilic surface: 295.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.