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ALFAAESAR-ZINC00162636

 MMsINC code: MMs00020484
Type: Neutral
Formula: C8H9IO
SMILES:   Ic1c(cc(O)cc1C)C
InChI:   InChI=1/C8H9IO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.063 g/mol  logS: -2.33539  SlogP: 2.61364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491818  Sterimol/B1: 2.49993  Sterimol/B2: 2.52183  Sterimol/B3: 4.38409
  Sterimol/B4: 5.96307  Sterimol/L: 9.49554 
 
 Surface and Volume Properties
  Accessible surface: 346.825  Positive charged surface: 167.694  Negative charged surface: 179.131  Volume: 163.75
  Hydrophobic surface: 295.623  Hydrophilic surface: 51.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.