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ACROSORGANICS-ZINC03860167

 MMsINC code: MMs00015289
Type: Ionized
Formula: C7H4I2NO2-
SMILES:   Ic1cc(cc(I)c1N)C(=O)[O-]
InChI:   InChI=1/C7H5I2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.922 g/mol  logS: -3.31865  SlogP: 0.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54875e-08  Sterimol/B1: 2.3579  Sterimol/B2: 2.35812  Sterimol/B3: 4.22868
  Sterimol/B4: 6.63673  Sterimol/L: 10.0891 
 
 Surface and Volume Properties
  Accessible surface: 381.358  Positive charged surface: 89.6163  Negative charged surface: 291.742  Volume: 188.75
  Hydrophobic surface: 252.92  Hydrophilic surface: 128.438
 
 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:


MMs00015288
ACROSORGANICS-ZINC03860167