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PUBCHEM-ZINC04217413

 MMsINC code: MMs03102426
Type: Neutral
Formula: C6H3I3O2
SMILES:   Ic1c(O)c(I)cc(I)c1O
InChI:   InChI=1/C6H3I3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.8 g/mol  logS: -3.63554  SlogP: 2.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237796  Sterimol/B1: 2.3809  Sterimol/B2: 2.66592  Sterimol/B3: 2.71731
  Sterimol/B4: 7.21566  Sterimol/L: 10.7363 
 
 Surface and Volume Properties
  Accessible surface: 399.572  Positive charged surface: 87.1712  Negative charged surface: 312.401  Volume: 199.875
  Hydrophobic surface: 331.589  Hydrophilic surface: 67.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.