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PUBCHEM-ZINC05427620

 MMsINC code: MMs03267405
Type: Neutral
Formula: C7H4INO4
SMILES:   Ic1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C7H4INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.016 g/mol  logS: -3.13603  SlogP: 1.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85223e-07  Sterimol/B1: 2.35673  Sterimol/B2: 2.35927  Sterimol/B3: 2.44125
  Sterimol/B4: 6.68908  Sterimol/L: 11.1814 
 
 Surface and Volume Properties
  Accessible surface: 359.511  Positive charged surface: 116.213  Negative charged surface: 243.299  Volume: 164.75
  Hydrophobic surface: 195.443  Hydrophilic surface: 164.068
 
 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


MMs03267406
PUBCHEM-ZINC05427620