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PUBCHEM-ZINC03748342

 MMsINC code: MMs03068827
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(C)c1cc(-c2n[nH]c(c2)C(O)=O)c(OC)cc1-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-16-9-13(14-10-15(18(21)22)20-19-14)17(24-2)8-12(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=85.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.86556  SlogP: 3.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281038  Sterimol/B1: 2.38534  Sterimol/B2: 2.74431  Sterimol/B3: 3.29186
  Sterimol/B4: 9.59355  Sterimol/L: 17.7892 
 
 Surface and Volume Properties
  Accessible surface: 570.044  Positive charged surface: 376.157  Negative charged surface: 189.456  Volume: 302.25
  Hydrophobic surface: 406.048  Hydrophilic surface: 163.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03068828
PUBCHEM-ZINC03748342