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PUBCHEM-ZINC02497230

 MMsINC code: MMs02889679
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(CCCC[NH+]1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-5-4-12-16-10-2-3-11-16/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)=44.4445 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: 0.0243799  Sterimol/B1: 2.26258  Sterimol/B2: 3.02739  Sterimol/B3: 3.42451
  Sterimol/B4: 5.62661  Sterimol/L: 19.2841 
 
 Surface and Volume Properties
  Accessible surface: 554.852  Positive charged surface: 449.334  Negative charged surface: 105.518  Volume: 274.5
  Hydrophobic surface: 513.617  Hydrophilic surface: 41.235
 
 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:


MMs02889678
PUBCHEM-ZINC02497230