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NCID-ZINC04722386

 MMsINC code: MMs02397608
Type: Neutral
Formula: C6H10I2O2
SMILES:   ICC1OCCOC1CI
InChI:   InChI=1/C6H10I2O2/c7-3-5-6(4-8)10-2-1-9-5/h5-6H,1-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.952 g/mol  logS: -3.6412  SlogP: 1.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191539  Sterimol/B1: 2.77122  Sterimol/B2: 3.18109  Sterimol/B3: 5.09112
  Sterimol/B4: 6.57639  Sterimol/L: 8.42145 
 
 Surface and Volume Properties
  Accessible surface: 386.39  Positive charged surface: 179.878  Negative charged surface: 206.512  Volume: 187.75
  Hydrophobic surface: 376.416  Hydrophilic surface: 9.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.