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CHEMDIV-ZINC02486289

 MMsINC code: MMs00880538
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(CCC[NH+]1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-5-12-16-10-3-2-4-11-16/h6-9H,2-5,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.31506  SlogP: 1.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268618  Sterimol/B1: 2.69776  Sterimol/B2: 3.02041  Sterimol/B3: 3.50467
  Sterimol/B4: 5.01637  Sterimol/L: 18.759 
 
 Surface and Volume Properties
  Accessible surface: 538.321  Positive charged surface: 432.578  Negative charged surface: 105.743  Volume: 271
  Hydrophobic surface: 501.402  Hydrophilic surface: 36.919
 
 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:


MMs00880537
CHEMDIV-ZINC02486289