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PUBCHEM-ZINC04086461

 MMsINC code: MMs03089090
Type: Neutral
Formula: C7H3I3O2
SMILES:   Ic1cc(I)c(I)cc1C(O)=O
InChI:   InChI=1/C7H3I3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.811 g/mol  logS: -4.32884  SlogP: 3.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.89658e-07  Sterimol/B1: 2.35817  Sterimol/B2: 2.35899  Sterimol/B3: 4.11889
  Sterimol/B4: 6.57373  Sterimol/L: 11.6258 
 
 Surface and Volume Properties
  Accessible surface: 407.431  Positive charged surface: 92.5029  Negative charged surface: 314.928  Volume: 208.25
  Hydrophobic surface: 327.932  Hydrophilic surface: 79.499
 
 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


MMs03089091
PUBCHEM-ZINC04086461