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FDA-ZINC03830960

 MMsINC code: MMs01726877
Type: Neutral
Formula: C18H24I3N3O8
SMILES:   Ic1c(C(=O)N(CC(O)CO)C)c(I)c(NC(=O)COC)c(I)c1C(=O)NCC(O)CO
InChI:   InChI=1/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 791.115 g/mol  logS: -4.08028  SlogP: -0.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824195  Sterimol/B1: 2.33292  Sterimol/B2: 5.39067  Sterimol/B3: 8.20944
  Sterimol/B4: 8.52876  Sterimol/L: 16.8161 
 
 Surface and Volume Properties
  Accessible surface: 778.406  Positive charged surface: 468.344  Negative charged surface: 310.062  Volume: 468.375
  Hydrophobic surface: 516.414  Hydrophilic surface: 261.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.