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FDA-ZINC03830948

 MMsINC code: MMs01726864
Type: Neutral
Formula: C17H22I3N3O8
SMILES:   Ic1c(C(=O)NC(CO)CO)c(I)c(NC(=O)C(O)C)c(I)c1C(=O)NC(CO)CO
InChI:   InChI=1/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 777.088 g/mol  logS: -4.1683  SlogP: -1.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129911  Sterimol/B1: 2.54077  Sterimol/B2: 4.17185  Sterimol/B3: 4.29655
  Sterimol/B4: 12.0006  Sterimol/L: 15.4526 
 
 Surface and Volume Properties
  Accessible surface: 722.523  Positive charged surface: 432.879  Negative charged surface: 289.644  Volume: 447.5
  Hydrophobic surface: 413.954  Hydrophilic surface: 308.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.