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CHEMBRIDGE-ZINC03106136

 MMsINC code: MMs00752392
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CCCCC[NH+]1CCCCC1)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.7186  SlogP: 2.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252747  Sterimol/B1: 2.45492  Sterimol/B2: 3.00317  Sterimol/B3: 3.6758
  Sterimol/B4: 7.54414  Sterimol/L: 18.9601 
 
 Surface and Volume Properties
  Accessible surface: 604.053  Positive charged surface: 495.928  Negative charged surface: 108.125  Volume: 307.375
  Hydrophobic surface: 570.743  Hydrophilic surface: 33.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00752391
CHEMBRIDGE-ZINC03106136