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PUBCHEM-ZINC00657718

 MMsINC code: MMs02721937
Type: Ionized
Formula: C24H18FN2O5-
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1OC)\C(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C24H19FN2O5/c1-32-21-8-3-2-7-19(21)22(28)27-20(13-15-9-11-17(25)12-10-15)23(29)26-18-6-4-5-16(14-18)24(30)31/h2-14H,1H3,(H,26,29)(H,27,28)(H,30,31)/p-1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.415 g/mol  logS: -6.44192  SlogP: 2.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896911  Sterimol/B1: 3.57502  Sterimol/B2: 4.46415  Sterimol/B3: 4.71459
  Sterimol/B4: 7.42569  Sterimol/L: 17.7049 
 
 Surface and Volume Properties
  Accessible surface: 694.124  Positive charged surface: 371.163  Negative charged surface: 322.96  Volume: 394.375
  Hydrophobic surface: 546.776  Hydrophilic surface: 147.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02721936
PUBCHEM-ZINC00657718