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PUBCHEM-ZINC05783949

 MMsINC code: MMs03384547
Type: Neutral
Formula: C8H6I2O3
SMILES:   Ic1cc(cc(I)c1O)CC(O)=O
InChI:   InChI=1/C8H6I2O3/c9-5-1-4(3-7(11)12)2-6(10)8(5)13/h1-2,13H,3H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.941 g/mol  logS: -3.03684  SlogP: 2.22847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103666  Sterimol/B1: 2.45384  Sterimol/B2: 3.70046  Sterimol/B3: 4.17781
  Sterimol/B4: 6.57285  Sterimol/L: 11.192 
 
 Surface and Volume Properties
  Accessible surface: 419.31  Positive charged surface: 150.853  Negative charged surface: 268.458  Volume: 204
  Hydrophobic surface: 291.22  Hydrophilic surface: 128.09
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03384548
PUBCHEM-ZINC05783949