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IBS-ZINC01467579

 MMsINC code: MMs01769802
Type: Tautomer
Formula: C25H21FN2O4
SMILES:   Fc1ccccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H21FN2O4/c1-2-32-18-11-9-17(10-12-18)23(29)21-22(19-7-3-4-8-20(19)26)28(25(31)24(21)30)15-16-6-5-13-27-14-16/h3-14,22,30H,2,15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.451 g/mol  logS: -5.04493  SlogP: 4.7598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139894  Sterimol/B1: 2.56975  Sterimol/B2: 4.60093  Sterimol/B3: 6.458
  Sterimol/B4: 6.603  Sterimol/L: 18.2615 
 
 Surface and Volume Properties
  Accessible surface: 650.851  Positive charged surface: 412.81  Negative charged surface: 238.042  Volume: 399
  Hydrophobic surface: 489.832  Hydrophilic surface: 161.019
 
 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:


MMs01769799
IBS-ZINC01467579