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NCID-ZINC04722017

 MMsINC code: MMs02397360
Type: Neutral
Formula: C5H12N2O5
SMILES:   OC(C(O)C(=O)NN)C(O)CO
InChI:   InChI=1/C5H12N2O5/c6-7-5(12)4(11)3(10)2(9)1-8/h2-4,8-11H,1,6H2,(H,7,12)/t2-,3+,4+/m1/s1

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Potential Energy
Epot(MMFF94)=81.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.16 g/mol  logS: 0.96113  SlogP: -3.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119633  Sterimol/B1: 2.55177  Sterimol/B2: 2.55636  Sterimol/B3: 3.94029
  Sterimol/B4: 4.61329  Sterimol/L: 11.9338 
 
 Surface and Volume Properties
  Accessible surface: 352.172  Positive charged surface: 238.036  Negative charged surface: 114.136  Volume: 149.375
  Hydrophobic surface: 76.5097  Hydrophilic surface: 275.6623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.