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CHEMBRIDGE-ZINC04811948

 MMsINC code: MMs00789876
Type: Neutral
Formula: C17H18INO2
SMILES:   Ic1cc(cc(OC)c1O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C17H18INO2/c1-21-16-9-12(8-15(18)17(16)20)10-19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-9,20H,6-7,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.24 g/mol  logS: -3.88805  SlogP: 4.09647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151998  Sterimol/B1: 2.1903  Sterimol/B2: 2.20025  Sterimol/B3: 5.70872
  Sterimol/B4: 8.43046  Sterimol/L: 14.0762 
 
 Surface and Volume Properties
  Accessible surface: 555.671  Positive charged surface: 342.194  Negative charged surface: 213.478  Volume: 304.5
  Hydrophobic surface: 499.075  Hydrophilic surface: 56.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00789877
CHEMBRIDGE-ZINC04811948