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PUBCHEM-ZINC05768051

 MMsINC code: MMs03380584
Type: Neutral
Formula: C15H13IO2
SMILES:   Ic1ccccc1-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C15H13IO2/c16-14-7-2-1-6-13(14)12-5-3-4-11(10-12)8-9-15(17)18/h1-7,10H,8-9H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.171 g/mol  logS: -4.71557  SlogP: 3.97537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094232  Sterimol/B1: 2.27294  Sterimol/B2: 2.46649  Sterimol/B3: 5.45323
  Sterimol/B4: 6.97354  Sterimol/L: 14.5281 
 
 Surface and Volume Properties
  Accessible surface: 497.776  Positive charged surface: 240.705  Negative charged surface: 253.171  Volume: 261.125
  Hydrophobic surface: 398.776  Hydrophilic surface: 99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03380585
PUBCHEM-ZINC05768051