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PUBCHEM-ZINC05514250

 MMsINC code: MMs03293892
Type: Neutral
Formula: C6H13I2O2P
SMILES:   ICP(OCCCC)(=O)CI
InChI:   InChI=1/C6H13I2O2P/c1-2-3-4-10-11(9,5-7)6-8/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.95 g/mol  logS: -3.42856  SlogP: 2.796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0916096  Sterimol/B1: 3.59158  Sterimol/B2: 4.04139  Sterimol/B3: 4.19233
  Sterimol/B4: 4.3494  Sterimol/L: 14.2967 
 
 Surface and Volume Properties
  Accessible surface: 447.147  Positive charged surface: 212.779  Negative charged surface: 234.368  Volume: 217.75
  Hydrophobic surface: 391.334  Hydrophilic surface: 55.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.