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PUBCHEM-ZINC06484527

MMsINC code: MMs03760732

Type: Neutral
Formula: C13H12IO+
SMILES:   [I+](c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C13H14IO/c1-15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10H,14H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.142 g/mol  logS: -4.12026  SlogP: -0.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883109  Sterimol/B1: 2.65234  Sterimol/B2: 2.8988  Sterimol/B3: 3.80042
  Sterimol/B4: 6.53366  Sterimol/L: 13.7866 
 
 Surface and Volume Properties
  Accessible surface: 453.351  Positive charged surface: 289.047  Negative charged surface: 164.304  Volume: 233.875
  Hydrophobic surface: 366.208  Hydrophilic surface: 87.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.