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PUBCHEM-ZINC06167714

MMsINC code: MMs03576372

Type: Ionized
Formula: C25H19N2O4-
SMILES:   OC=1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)C=1\C=N\c1ccccc1C(=O)[O-]
InChI:   InChI=1/C25H20N2O4/c1-15-11-12-22(16(2)13-15)27-23(28)18-8-4-3-7-17(18)20(24(27)29)14-26-21-10-6-5-9-19(21)25(30)31/h3-14,29H,1-2H3,(H,30,31)/p-1/b26-14+

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Potential Energy
Epot(MMFF94)=90.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -6.43215  SlogP: 3.95644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527494  Sterimol/B1: 3.01678  Sterimol/B2: 3.84287  Sterimol/B3: 4.68178
  Sterimol/B4: 9.75879  Sterimol/L: 17.6099 
 
 Surface and Volume Properties
  Accessible surface: 654.999  Positive charged surface: 344.471  Negative charged surface: 310.528  Volume: 388.5
  Hydrophobic surface: 548.507  Hydrophilic surface: 106.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03576371
PUBCHEM-ZINC06167714