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PUBCHEM-ZINC04099417

 MMsINC code: MMs03091463
Type: Neutral
Formula: C7H4I2O2
SMILES:   Ic1ccc(I)c(O)c1C=O
InChI:   InChI=1/C7H4I2O2/c8-5-1-2-6(9)7(11)4(5)3-10/h1-3,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.915 g/mol  logS: -3.01208  SlogP: 2.4139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0115988  Sterimol/B1: 2.40957  Sterimol/B2: 2.56185  Sterimol/B3: 3.33941
  Sterimol/B4: 6.01419  Sterimol/L: 10.3404 
 
 Surface and Volume Properties
  Accessible surface: 367.406  Positive charged surface: 124.119  Negative charged surface: 243.286  Volume: 177.5
  Hydrophobic surface: 286.712  Hydrophilic surface: 80.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.