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PUBCHEM-ZINC04670427

 MMsINC code: MMs03150956
Type: Neutral
Formula: C11H12INO3
SMILES:   Ic1cc(C(O)=O)c(NC(=O)C(C)C)cc1
InChI:   InChI=1/C11H12INO3/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.125 g/mol  logS: -2.95879  SlogP: 2.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665353  Sterimol/B1: 2.52179  Sterimol/B2: 4.001  Sterimol/B3: 4.06344
  Sterimol/B4: 5.77115  Sterimol/L: 13.9735 
 
 Surface and Volume Properties
  Accessible surface: 462.462  Positive charged surface: 229.796  Negative charged surface: 232.666  Volume: 230.25
  Hydrophobic surface: 313.462  Hydrophilic surface: 149
 
 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


MMs03150957
PUBCHEM-ZINC04670427