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IBS-ZINC01796323

 MMsINC code: MMs01775302
Type: Neutral
Formula: C24H18F3N3O5
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(OCc2ccc([N+](=O)[O-])c
c2)cc1O
InChI:   InChI=1/C24H18F3N3O5/c1-34-20-5-3-2-4-18(20)21-22(28-29-23(21)24(25,26)27)17-11-10-16(12-19(17)31)35-13-14-6-8-15(9-7-14)30(32)33/h2-12,31H,13H2,1H3,(H,28,29)

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Potential Energy
Epot(MMFF94)=151.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.418 g/mol  logS: -8.14889  SlogP: 6.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866419  Sterimol/B1: 2.4966  Sterimol/B2: 3.31408  Sterimol/B3: 7.45116
  Sterimol/B4: 8.14761  Sterimol/L: 20.3058 
 
 Surface and Volume Properties
  Accessible surface: 711.15  Positive charged surface: 369.452  Negative charged surface: 341.698  Volume: 408.125
  Hydrophobic surface: 435.222  Hydrophilic surface: 275.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.