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PUBCHEM-ZINC02047504

 MMsINC code: MMs02865417
Type: Neutral
Formula: C19H13NO6
SMILES:   Oc1cc2c(cc1)cccc2N(C(=O)C(O)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=157.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.314 g/mol  logS: -4.78601  SlogP: 2.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270894  Sterimol/B1: 2.22951  Sterimol/B2: 3.43195  Sterimol/B3: 6.95182
  Sterimol/B4: 7.68498  Sterimol/L: 12.6691 
 
 Surface and Volume Properties
  Accessible surface: 535.553  Positive charged surface: 277.848  Negative charged surface: 249.691  Volume: 304.125
  Hydrophobic surface: 313.322  Hydrophilic surface: 222.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02865418
PUBCHEM-ZINC02047504