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PUBCHEM-ZINC04419140

 MMsINC code: MMs03120271
Type: Neutral
Formula: C12H15IO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.152 g/mol  logS: -3.30275  SlogP: 3.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534694  Sterimol/B1: 2.19032  Sterimol/B2: 4.13548  Sterimol/B3: 5.36252
  Sterimol/B4: 7.09429  Sterimol/L: 14.1456 
 
 Surface and Volume Properties
  Accessible surface: 507.254  Positive charged surface: 293.85  Negative charged surface: 213.404  Volume: 251.25
  Hydrophobic surface: 353.657  Hydrophilic surface: 153.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03120272
PUBCHEM-ZINC04419140