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ACROSORGANICS-ZINC04235679

 MMsINC code: MMs00016777
Type: Neutral
Formula: C7H4I3NO2
SMILES:   Ic1c(C(O)=O)c(I)cc(I)c1N
InChI:   InChI=1/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.826 g/mol  logS: -4.04972  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381615  Sterimol/B1: 2.66779  Sterimol/B2: 3.06714  Sterimol/B3: 3.35179
  Sterimol/B4: 7.12519  Sterimol/L: 11.3126 
 
 Surface and Volume Properties
  Accessible surface: 420.126  Positive charged surface: 94.9415  Negative charged surface: 325.184  Volume: 217.125
  Hydrophobic surface: 311.396  Hydrophilic surface: 108.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00016778
ACROSORGANICS-ZINC04235679