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FDA-ZINC03831112

 MMsINC code: MMs01727011
Type: Neutral
Formula: C18H22I3N3O8
SMILES:   Ic1c(C(=O)NC2C(O)C(O)C(OC2O)CO)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)
C
InChI:   InChI=1/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13+,15+,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 789.099 g/mol  logS: -4.18053  SlogP: -0.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19558  Sterimol/B1: 2.04074  Sterimol/B2: 4.58119  Sterimol/B3: 5.17039
  Sterimol/B4: 10.6381  Sterimol/L: 14.9038 
 
 Surface and Volume Properties
  Accessible surface: 692.672  Positive charged surface: 395.361  Negative charged surface: 297.311  Volume: 455.375
  Hydrophobic surface: 465.817  Hydrophilic surface: 226.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.