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PUBCHEM-ZINC06136517

 MMsINC code: MMs03556980
Type: Tautomer
Formula: C25H21FN2O5
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cc(OC)ccc1O
C
InChI:   InChI=1/C25H21FN2O5/c1-32-18-9-10-20(33-2)19(12-18)22-21(23(29)16-5-7-17(26)8-6-16)24(30)25(31)28(22)14-15-4-3-11-27-13-15/h3-13,22,29H,14H2,1-2H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.45 g/mol  logS: -4.7681  SlogP: 4.2217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.330888  Sterimol/B1: 1.969  Sterimol/B2: 2.461  Sterimol/B3: 8.02393
  Sterimol/B4: 11.3805  Sterimol/L: 15.5565 
 
 Surface and Volume Properties
  Accessible surface: 685.825  Positive charged surface: 451.844  Negative charged surface: 233.981  Volume: 407.5
  Hydrophobic surface: 577.228  Hydrophilic surface: 108.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03556977
PUBCHEM-ZINC06136517