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ALFAAESAR-ZINC04118743

 MMsINC code: MMs00024524
Type: Ionized
Formula: C7H2I3O3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.802 g/mol  logS: -4.22734  SlogP: 1.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043804  Sterimol/B1: 2.94663  Sterimol/B2: 2.94677  Sterimol/B3: 3.55317
  Sterimol/B4: 7.13677  Sterimol/L: 10.8668 
 
 Surface and Volume Properties
  Accessible surface: 413.436  Positive charged surface: 52.4456  Negative charged surface: 360.991  Volume: 212.375
  Hydrophobic surface: 315.871  Hydrophilic surface: 97.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00024523
ALFAAESAR-ZINC04118743