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PEPTECH-ZINC02386922

 MMsINC code: MMs02616484
Type: Neutral
Formula: C25H20F3NO4
SMILES:   FC(F)(F)c1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.432 g/mol  logS: -6.9744  SlogP: 5.55127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475803  Sterimol/B1: 2.097  Sterimol/B2: 4.25989  Sterimol/B3: 5.11304
  Sterimol/B4: 8.29586  Sterimol/L: 17.898 
 
 Surface and Volume Properties
  Accessible surface: 682.842  Positive charged surface: 329.185  Negative charged surface: 345.012  Volume: 396.75
  Hydrophobic surface: 467.779  Hydrophilic surface: 215.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616485
PEPTECH-ZINC02386922