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NCID-ZINC05201850

 MMsINC code: MMs02447733
Type: Neutral
Formula: C16H30N2O10
SMILES:   OC(C(N1CCN(CC1)C(C(O)C(O)C(O)CO)C=O)C=O)C(O)C(O)CO
InChI:   InChI=1/C16H30N2O10/c19-5-9(13(25)15(27)11(23)7-21)17-1-2-18(4-3-17)10(6-20)14(26)16(28)12(24)8-22/h5-6,9-16,21-28H,1-4,7-8H2/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=218.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.42 g/mol  logS: 2.02006  SlogP: -6.111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768287  Sterimol/B1: 2.28884  Sterimol/B2: 2.95021  Sterimol/B3: 4.90735
  Sterimol/B4: 7.79749  Sterimol/L: 16.9285 
 
 Surface and Volume Properties
  Accessible surface: 633.77  Positive charged surface: 466.491  Negative charged surface: 167.279  Volume: 360
  Hydrophobic surface: 256.136  Hydrophilic surface: 377.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02447734
NCID-ZINC05201850