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NCID-ZINC05004952

 MMsINC code: MMs02427185
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C(=O)C1=NNC(C(O)=O)C1c1ccccc1)CC
InChI:   InChI=1/C13H14N2O4/c1-2-19-13(18)11-9(8-6-4-3-5-7-8)10(12(16)17)14-15-11/h3-7,9-10,14H,2H2,1H3,(H,16,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=102.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.29794  SlogP: 0.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139062  Sterimol/B1: 3.48524  Sterimol/B2: 4.35022  Sterimol/B3: 4.72959
  Sterimol/B4: 5.20642  Sterimol/L: 13.3462 
 
 Surface and Volume Properties
  Accessible surface: 473.736  Positive charged surface: 310.3  Negative charged surface: 163.436  Volume: 235.625
  Hydrophobic surface: 290.178  Hydrophilic surface: 183.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02427186
NCID-ZINC05004952