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PUBCHEM-ZINC05446515

 MMsINC code: MMs03272365
Type: Tautomer
Formula: C23H17FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H17FN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.397 g/mol  logS: -4.30539  SlogP: 3.9101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133407  Sterimol/B1: 2.31257  Sterimol/B2: 3.38085  Sterimol/B3: 5.48417
  Sterimol/B4: 7.7893  Sterimol/L: 15.9405 
 
 Surface and Volume Properties
  Accessible surface: 595.046  Positive charged surface: 359.673  Negative charged surface: 235.374  Volume: 359.75
  Hydrophobic surface: 437.177  Hydrophilic surface: 157.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03272362
PUBCHEM-ZINC05446515