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NCID-ZINC04722020

 MMsINC code: MMs02397363
Type: Neutral
Formula: C7H16N2O7
SMILES:   OC(C(O)C(O)C(=O)NN)C(O)C(O)CO
InChI:   InChI=1/C7H16N2O7/c8-9-7(16)6(15)5(14)4(13)3(12)2(11)1-10/h2-6,10-15H,1,8H2,(H,9,16)/t2-,3+,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=121.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.212 g/mol  logS: 1.36621  SlogP: -5.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744625  Sterimol/B1: 2.55961  Sterimol/B2: 2.95619  Sterimol/B3: 3.52234
  Sterimol/B4: 4.79693  Sterimol/L: 14.4074 
 
 Surface and Volume Properties
  Accessible surface: 419.434  Positive charged surface: 288.657  Negative charged surface: 130.777  Volume: 199.875
  Hydrophobic surface: 102.753  Hydrophilic surface: 316.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.