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NCID-ZINC04995772

 MMsINC code: MMs02426265
Type: Neutral
Formula: C6H10I2O2
SMILES:   ICC1OCC(OC1)CI
InChI:   InChI=1/C6H10I2O2/c7-1-5-3-10-6(2-8)4-9-5/h5-6H,1-4H2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9048 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: 0.109684  Sterimol/B1: 2.67686  Sterimol/B2: 2.84362  Sterimol/B3: 2.97171
  Sterimol/B4: 5.35634  Sterimol/L: 12.5652 
 
 Surface and Volume Properties
  Accessible surface: 392.533  Positive charged surface: 185.541  Negative charged surface: 206.993  Volume: 186.875
  Hydrophobic surface: 381.692  Hydrophilic surface: 10.841
 
 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.