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IFLAB-ZINC02533803

 MMsINC code: MMs01992466
Type: Tautomer
Formula: C22H17FN2O4
SMILES:   Fc1cc(ccc1C)/C(/O)=C/1\C(N(Cc2occc2)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C22H17FN2O4/c1-13-6-7-14(10-17(13)23)20(26)18-19(15-4-2-8-24-11-15)25(22(28)21(18)27)12-16-5-3-9-29-16/h2-11,19,26H,12H2,1H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.386 g/mol  logS: -4.57938  SlogP: 4.10592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132169  Sterimol/B1: 3.97752  Sterimol/B2: 4.34029  Sterimol/B3: 4.88204
  Sterimol/B4: 7.94541  Sterimol/L: 16.0804 
 
 Surface and Volume Properties
  Accessible surface: 616.119  Positive charged surface: 329.35  Negative charged surface: 286.769  Volume: 353.375
  Hydrophobic surface: 499.458  Hydrophilic surface: 116.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01992463
IFLAB-ZINC02533803