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CHEMBRIDGE-ZINC01109519

 MMsINC code: MMs00661329
Type: Tautomer
Formula: C24H19FN2O4
SMILES:   Fc1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1cc(OC)ccc1
InChI:   InChI=1/C24H19FN2O4/c1-31-19-9-3-7-17(12-19)22(28)20-21(16-6-2-8-18(25)11-16)27(24(30)23(20)29)14-15-5-4-10-26-13-15/h2-13,21,28H,14H2,1H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.424 g/mol  logS: -4.71772  SlogP: 4.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288692  Sterimol/B1: 2.49402  Sterimol/B2: 5.07567  Sterimol/B3: 5.28953
  Sterimol/B4: 9.29368  Sterimol/L: 14.1188 
 
 Surface and Volume Properties
  Accessible surface: 620.185  Positive charged surface: 376.782  Negative charged surface: 243.403  Volume: 381.625
  Hydrophobic surface: 486.922  Hydrophilic surface: 133.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00661327
CHEMBRIDGE-ZINC01109519