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IBS-ZINC03999014

 MMsINC code: MMs01873587
Type: Neutral
Formula: C11H14N2O6
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-1-3-7(4-2-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=101.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -1.53616  SlogP: -0.5543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852869  Sterimol/B1: 2.43385  Sterimol/B2: 2.76293  Sterimol/B3: 4.08024
  Sterimol/B4: 5.0247  Sterimol/L: 14.6819 
 
 Surface and Volume Properties
  Accessible surface: 465.909  Positive charged surface: 265.32  Negative charged surface: 200.589  Volume: 227.25
  Hydrophobic surface: 230.328  Hydrophilic surface: 235.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.