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NCID-ZINC04802231

 MMsINC code: MMs02407379
Type: Neutral
Formula: C10H10I2O4+2
SMILES:   [I+2](OC(=O)C)(OC(=O)C)c1cc(I)ccc1
InChI:   InChI=1/C10H10I2O4/c1-7(13)15-12(16-8(2)14)10-5-3-4-9(11)6-10/h3-6H,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.994 g/mol  logS: -4.16206  SlogP: 2.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121422  Sterimol/B1: 2.91611  Sterimol/B2: 3.21885  Sterimol/B3: 4.6469
  Sterimol/B4: 8.51752  Sterimol/L: 13.5697 
 
 Surface and Volume Properties
  Accessible surface: 514.24  Positive charged surface: 216.924  Negative charged surface: 297.317  Volume: 248.625
  Hydrophobic surface: 447.612  Hydrophilic surface: 66.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.