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FDA-ZINC03830961

 MMsINC code: MMs01726878
Type: Neutral
Formula: C11H9I3N2O4
SMILES:   Ic1c(C(=O)NC)c(I)c(NC(=O)C)c(I)c1C(O)=O
InChI:   InChI=1/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 613.915 g/mol  logS: -4.68442  SlogP: 2.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834097  Sterimol/B1: 2.90768  Sterimol/B2: 3.16251  Sterimol/B3: 3.81534
  Sterimol/B4: 8.27572  Sterimol/L: 13.1966 
 
 Surface and Volume Properties
  Accessible surface: 535.303  Positive charged surface: 212.375  Negative charged surface: 322.928  Volume: 303
  Hydrophobic surface: 382.686  Hydrophilic surface: 152.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01726879
FDA-ZINC03830961