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CHEMBRIDGE-ZINC03106136

 MMsINC code: MMs00752391
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CCCCCN1CCCCC1)c1ccccc1OC
InChI:   InChI=1/C17H27NO2/c1-19-16-10-4-5-11-17(16)20-15-9-3-8-14-18-12-6-2-7-13-18/h4-5,10-11H,2-3,6-9,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.74299  SlogP: 3.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220394  Sterimol/B1: 2.53362  Sterimol/B2: 2.87853  Sterimol/B3: 3.5254
  Sterimol/B4: 7.37681  Sterimol/L: 18.5879 
 
 Surface and Volume Properties
  Accessible surface: 594.348  Positive charged surface: 479.011  Negative charged surface: 115.337  Volume: 302.5
  Hydrophobic surface: 578.764  Hydrophilic surface: 15.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00752392
CHEMBRIDGE-ZINC03106136