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NCID-ZINC04748391

 MMsINC code: MMs02400344
Type: Neutral
Formula: C9H15I2NO4
SMILES:   ICC(OCCN(CCOC(=O)CI)C)=O
InChI:   InChI=1/C9H15I2NO4/c1-12(2-4-15-8(13)6-10)3-5-16-9(14)7-11/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.03 g/mol  logS: -3.92131  SlogP: 0.8746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167028  Sterimol/B1: 2.40338  Sterimol/B2: 2.49475  Sterimol/B3: 4.50854
  Sterimol/B4: 8.61637  Sterimol/L: 13.6376 
 
 Surface and Volume Properties
  Accessible surface: 539.223  Positive charged surface: 291.224  Negative charged surface: 247.999  Volume: 265.5
  Hydrophobic surface: 471.381  Hydrophilic surface: 67.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02400345
NCID-ZINC04748391