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FDA-ZINC03830944

 MMsINC code: MMs01726860
Type: Neutral
Formula: C19H26I3N3O9
SMILES:   Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)C)CC(O)CO)c(I)c1C(=O)NCC(O)C
O
InChI:   InChI=1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 821.141 g/mol  logS: -3.53992  SlogP: -1.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131353  Sterimol/B1: 2.48038  Sterimol/B2: 5.91054  Sterimol/B3: 7.56576
  Sterimol/B4: 10.4876  Sterimol/L: 16.8649 
 
 Surface and Volume Properties
  Accessible surface: 800.202  Positive charged surface: 451.275  Negative charged surface: 348.927  Volume: 488.875
  Hydrophobic surface: 457.706  Hydrophilic surface: 342.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.