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NCID-ZINC05553257

 MMsINC code: MMs02474826
Type: Neutral
Formula: C13H16N2O5
SMILES:   O1N(C2CN(C1C(O)C2O)C(OC)=O)c1ccccc1
InChI:   InChI=1/C13H16N2O5/c1-19-13(18)14-7-9-10(16)11(17)12(14)20-15(9)8-5-3-2-4-6-8/h2-6,9-12,16-17H,7H2,1H3/t9-,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=123.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -1.24664  SlogP: -0.0633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133228  Sterimol/B1: 2.59708  Sterimol/B2: 3.10685  Sterimol/B3: 4.99009
  Sterimol/B4: 5.19551  Sterimol/L: 14.9182 
 
 Surface and Volume Properties
  Accessible surface: 473.566  Positive charged surface: 335.695  Negative charged surface: 137.871  Volume: 250
  Hydrophobic surface: 341.179  Hydrophilic surface: 132.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.