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PUBCHEM-ZINC02046846

 MMsINC code: MMs02865147
Type: Neutral
Formula: C9H6INO5
SMILES:   Ic1cc(C(O)=O)c(NC(=O)C(O)=O)cc1
InChI:   InChI=1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.053 g/mol  logS: -2.54373  SlogP: 1.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967635  Sterimol/B1: 2.16951  Sterimol/B2: 2.55432  Sterimol/B3: 2.59934
  Sterimol/B4: 7.2871  Sterimol/L: 13.8245 
 
 Surface and Volume Properties
  Accessible surface: 427.478  Positive charged surface: 176.454  Negative charged surface: 251.024  Volume: 202.875
  Hydrophobic surface: 196.491  Hydrophilic surface: 230.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02865148
PUBCHEM-ZINC02046846