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ACROSORGANICS-ZINC03860801

 MMsINC code: MMs00015564
Type: Neutral
Formula: C7H3I3O2
SMILES:   Ic1c(I)cc(cc1I)C(O)=O
InChI:   InChI=1/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.811 g/mol  logS: -4.32884  SlogP: 3.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.54716e-07  Sterimol/B1: 2.35857  Sterimol/B2: 2.35906  Sterimol/B3: 3.84465
  Sterimol/B4: 6.84779  Sterimol/L: 11.7238 
 
 Surface and Volume Properties
  Accessible surface: 409.383  Positive charged surface: 91.9072  Negative charged surface: 317.476  Volume: 207.125
  Hydrophobic surface: 312.48  Hydrophilic surface: 96.903
 
 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


MMs00015565
ACROSORGANICS-ZINC03860801