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PUBCHEM-ZINC04759593

 MMsINC code: MMs03166781
Type: Neutral
Formula: C8H16N2O7
SMILES:   OC(C(NC(=O)C)C[N+](=O)[O-])C(O)C(O)CO
InChI:   InChI=1/C8H16N2O7/c1-4(12)9-5(2-10(16)17)7(14)8(15)6(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=65.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.223 g/mol  logS: 0.27898  SlogP: -3.1572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160501  Sterimol/B1: 2.10114  Sterimol/B2: 3.37688  Sterimol/B3: 3.53682
  Sterimol/B4: 8.50876  Sterimol/L: 12.1136 
 
 Surface and Volume Properties
  Accessible surface: 443.342  Positive charged surface: 258.758  Negative charged surface: 184.585  Volume: 211.75
  Hydrophobic surface: 185.627  Hydrophilic surface: 257.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.