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PUBCHEM-ZINC01997724

 MMsINC code: MMs02840310
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(C(=O)c1ccccc1)C(C[NH+]1CCCCC1C)C
InChI:   InChI=1/C16H23NO2/c1-13-8-6-7-11-17(13)12-14(2)19-16(18)15-9-4-3-5-10-15/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -3.04868  SlogP: 1.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130953  Sterimol/B1: 2.17146  Sterimol/B2: 4.54742  Sterimol/B3: 5.31526
  Sterimol/B4: 5.86291  Sterimol/L: 13.6303 
 
 Surface and Volume Properties
  Accessible surface: 511.724  Positive charged surface: 365.199  Negative charged surface: 146.525  Volume: 281.75
  Hydrophobic surface: 456.391  Hydrophilic surface: 55.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02840309
PUBCHEM-ZINC01997724