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PUBCHEM-ZINC04419140

 MMsINC code: MMs03120272
Type: Ionized
Formula: C12H14IO4-
SMILES:   Ic1cc(cc(OCC)c1OCCC)C(=O)[O-]
InChI:   InChI=1/C12H15IO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h6-7H,3-5H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.144 g/mol  logS: -3.5632  SlogP: 1.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667842  Sterimol/B1: 2.28543  Sterimol/B2: 4.27433  Sterimol/B3: 5.69673
  Sterimol/B4: 6.79084  Sterimol/L: 13.686 
 
 Surface and Volume Properties
  Accessible surface: 502.053  Positive charged surface: 263.626  Negative charged surface: 238.428  Volume: 250.125
  Hydrophobic surface: 360.137  Hydrophilic surface: 141.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03120271
PUBCHEM-ZINC04419140