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PUBCHEM-ZINC05427616

 MMsINC code: MMs03267403
Type: Neutral
Formula: C7H4INO6
SMILES:   [I+2]([O-])([O-])c1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C7H4INO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=76.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.014 g/mol  logS: -2.83707  SlogP: -1.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040352  Sterimol/B1: 2.65317  Sterimol/B2: 2.96562  Sterimol/B3: 3.41225
  Sterimol/B4: 7.17471  Sterimol/L: 11.0228 
 
 Surface and Volume Properties
  Accessible surface: 386.46  Positive charged surface: 146.462  Negative charged surface: 239.998  Volume: 177.75
  Hydrophobic surface: 105.868  Hydrophilic surface: 280.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03267404
PUBCHEM-ZINC05427616