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PUBCHEM-ZINC02872935

 MMsINC code: MMs02949434
Type: Ionized
Formula: C9H7INO3-
SMILES:   Ic1cc(cc(NC(=O)C)c1)C(=O)[O-]
InChI:   InChI=1/C9H8INO3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,1H3,(H,11,12)(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.063 g/mol  logS: -2.8157  SlogP: 0.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104295  Sterimol/B1: 2.37495  Sterimol/B2: 2.38192  Sterimol/B3: 4.68752
  Sterimol/B4: 6.12743  Sterimol/L: 11.9394 
 
 Surface and Volume Properties
  Accessible surface: 412.715  Positive charged surface: 151.968  Negative charged surface: 260.747  Volume: 193.75
  Hydrophobic surface: 269.933  Hydrophilic surface: 142.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02949433
PUBCHEM-ZINC02872935