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ENAMINE-ZINC05446865

 MMsINC code: MMs01614969
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C[NH+]1CC(CCC1)C)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-6-7-15(3)17(9-13)20-12-16(19)11-18-8-4-5-14(2)10-18/h6-7,9,14,16,19H,4-5,8,10-12H2,1-3H3/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.69653  SlogP: 1.35794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449879  Sterimol/B1: 2.11393  Sterimol/B2: 2.98347  Sterimol/B3: 4.09279
  Sterimol/B4: 7.42024  Sterimol/L: 16.5614 
 
 Surface and Volume Properties
  Accessible surface: 579.93  Positive charged surface: 437.522  Negative charged surface: 142.408  Volume: 304.375
  Hydrophobic surface: 517.757  Hydrophilic surface: 62.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01614968
ENAMINE-ZINC05446865