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PUBCHEM-ZINC02503365

 MMsINC code: MMs02889984
Type: Neutral
Formula: C26H16F3NO4
SMILES:   FC(F)(F)c1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)C(O)=O)C
1=O
InChI:   InChI=1/C26H16F3NO4/c27-26(28,29)17-11-5-6-12-18(17)30-22(31)20-19-13-7-1-3-9-15(13)25(24(33)34,21(20)23(30)32)16-10-4-2-8-14(16)19/h1-12,19-21H,(H,33,34)/t19-,20-,21+,25-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.411 g/mol  logS: -6.1097  SlogP: 4.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227351  Sterimol/B1: 2.49252  Sterimol/B2: 3.21273  Sterimol/B3: 6.44202
  Sterimol/B4: 8.28201  Sterimol/L: 15.7277 
 
 Surface and Volume Properties
  Accessible surface: 599.746  Positive charged surface: 279.34  Negative charged surface: 320.405  Volume: 381.875
  Hydrophobic surface: 424.227  Hydrophilic surface: 175.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02889985
PUBCHEM-ZINC02503365