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CHEMBRIDGE-ZINC04664845

 MMsINC code: MMs00775473
Type: Neutral
Formula: C13H16INO2
SMILES:   Ic1ccccc1C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C13H16INO2/c1-15-8-6-10(7-9-15)17-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.18 g/mol  logS: -3.2084  SlogP: 2.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551213  Sterimol/B1: 2.98479  Sterimol/B2: 3.74793  Sterimol/B3: 3.85776
  Sterimol/B4: 5.37952  Sterimol/L: 15.2062 
 
 Surface and Volume Properties
  Accessible surface: 493.169  Positive charged surface: 315.563  Negative charged surface: 177.606  Volume: 255.25
  Hydrophobic surface: 477.6  Hydrophilic surface: 15.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00775474
CHEMBRIDGE-ZINC04664845