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PUBCHEM-ZINC01997765

 MMsINC code: MMs02840358
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(C(=O)c1ccccc1)CCC[NH+]1CC(CCC1)C
InChI:   InChI=1/C16H23NO2/c1-14-7-5-10-17(13-14)11-6-12-19-16(18)15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.7978  SlogP: 1.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351243  Sterimol/B1: 2.24198  Sterimol/B2: 3.32483  Sterimol/B3: 4.47262
  Sterimol/B4: 5.05025  Sterimol/L: 18.0243 
 
 Surface and Volume Properties
  Accessible surface: 552.586  Positive charged surface: 402.077  Negative charged surface: 150.509  Volume: 284.875
  Hydrophobic surface: 474.891  Hydrophilic surface: 77.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02840357
PUBCHEM-ZINC01997765