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PUBCHEM-ZINC05518757

 MMsINC code: MMs03295580
Type: Ionized
Formula: C17H20NO2+
SMILES:   O1CCCOc2c1cc(cc2)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C17H19NO2/c18-15(11-13-5-2-1-3-6-13)14-7-8-16-17(12-14)20-10-4-9-19-16/h1-3,5-8,12,15H,4,9-11,18H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -3.30615  SlogP: 2.46907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528087  Sterimol/B1: 2.91486  Sterimol/B2: 3.50515  Sterimol/B3: 4.12899
  Sterimol/B4: 5.24113  Sterimol/L: 16.4325 
 
 Surface and Volume Properties
  Accessible surface: 520.183  Positive charged surface: 370.123  Negative charged surface: 150.06  Volume: 278.375
  Hydrophobic surface: 448.857  Hydrophilic surface: 71.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03295579
PUBCHEM-ZINC05518757