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PUBCHEM-ZINC01663066

 MMsINC code: MMs02818353
Type: Neutral
Formula: C28H18F6N2O
SMILES:   Fc1cccc(F)c1-c1nc2cc(OC)c(cc2n1Cc1c(F)cccc1F)Cc1c(F)cccc1F
InChI:   InChI=1/C28H18F6N2O/c1-37-26-13-24-25(12-15(26)11-16-18(29)5-2-6-19(16)30)36(14-17-20(31)7-3-8-21(17)32)28(35-24)27-22(33)9-4-10-23(27)34/h2-10,12-13H,11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.453 g/mol  logS: -9.77534  SlogP: 7.45197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109811  Sterimol/B1: 2.25386  Sterimol/B2: 3.25164  Sterimol/B3: 4.86627
  Sterimol/B4: 10.2701  Sterimol/L: 16.8416 
 
 Surface and Volume Properties
  Accessible surface: 674.624  Positive charged surface: 390.232  Negative charged surface: 284.392  Volume: 431.5
  Hydrophobic surface: 644.776  Hydrophilic surface: 29.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.