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NCID-ZINC05341021

 MMsINC code: MMs02453410
Type: Neutral
Formula: C8H16N2O7
SMILES:   OC(C(O)CC([N+](=O)[O-])NC(=O)C)C(O)CO
InChI:   InChI=1/C8H16N2O7/c1-4(12)9-7(10(16)17)2-5(13)8(15)6(14)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)=86.1641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.223 g/mol  logS: 0.19648  SlogP: -2.8096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803444  Sterimol/B1: 2.3328  Sterimol/B2: 3.23126  Sterimol/B3: 3.75356
  Sterimol/B4: 5.20813  Sterimol/L: 15.2671 
 
 Surface and Volume Properties
  Accessible surface: 450.028  Positive charged surface: 275.11  Negative charged surface: 174.919  Volume: 212.875
  Hydrophobic surface: 191.246  Hydrophilic surface: 258.782
 
 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.