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NCID-ZINC04726920

 MMsINC code: MMs02398702
Type: Neutral
Formula: C16H12N2O6
SMILES:   O1C=2C(=Nc3c1c(ccc3C(O)=O)C)C(C(O)=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=95.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.28 g/mol  logS: -3.82649  SlogP: 1.31222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100155  Sterimol/B1: 2.0986  Sterimol/B2: 2.27932  Sterimol/B3: 2.51224
  Sterimol/B4: 8.76771  Sterimol/L: 13.0527 
 
 Surface and Volume Properties
  Accessible surface: 501.532  Positive charged surface: 326.866  Negative charged surface: 174.666  Volume: 274.625
  Hydrophobic surface: 255.955  Hydrophilic surface: 245.577
 
 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


MMs02398703
NCID-ZINC04726920