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ALFAAESAR-ZINC04118743

 MMsINC code: MMs00024523
Type: Neutral
Formula: C7H3I3O3
SMILES:   Ic1c(C(O)=O)c(I)cc(I)c1O
InChI:   InChI=1/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.81 g/mol  logS: -3.96689  SlogP: 2.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482487  Sterimol/B1: 2.65871  Sterimol/B2: 3.09598  Sterimol/B3: 3.6913
  Sterimol/B4: 6.96582  Sterimol/L: 11.5806 
 
 Surface and Volume Properties
  Accessible surface: 424.096  Positive charged surface: 92.7017  Negative charged surface: 331.395  Volume: 216
  Hydrophobic surface: 316.561  Hydrophilic surface: 107.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00024524
ALFAAESAR-ZINC04118743