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PUBCHEM-ZINC04670957

 MMsINC code: MMs03151160
Type: Ionized
Formula: C9H5INO2-
SMILES:   Ic1cc(cc2[nH]ccc12)C(=O)[O-]
InChI:   InChI=1/C9H6INO2/c10-7-3-5(9(12)13)4-8-6(7)1-2-11-8/h1-4,11H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.048 g/mol  logS: -2.89615  SlogP: 1.136  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68534e-08  Sterimol/B1: 2.35765  Sterimol/B2: 2.35835  Sterimol/B3: 4.45175
  Sterimol/B4: 5.30758  Sterimol/L: 11.2503 
 
 Surface and Volume Properties
  Accessible surface: 377.256  Positive charged surface: 120.671  Negative charged surface: 251.413  Volume: 179.375
  Hydrophobic surface: 232.551  Hydrophilic surface: 144.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03151159
PUBCHEM-ZINC04670957