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PUBCHEM-ZINC05460429

 MMsINC code: MMs03276382
Type: Ionized
Formula: C20H32NO2+
SMILES:   O(C(=O)c1ccccc1)CCC[NH+]1CCCCC1C(CC)CC
InChI:   InChI=1/C20H31NO2/c1-3-17(4-2)19-13-8-9-14-21(19)15-10-16-23-20(22)18-11-6-5-7-12-18/h5-7,11-12,17,19H,3-4,8-10,13-16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.481 g/mol  logS: -4.35722  SlogP: 3.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072498  Sterimol/B1: 2.02713  Sterimol/B2: 2.85071  Sterimol/B3: 5.42343
  Sterimol/B4: 8.83751  Sterimol/L: 17.6237 
 
 Surface and Volume Properties
  Accessible surface: 636.429  Positive charged surface: 452.66  Negative charged surface: 183.768  Volume: 355.625
  Hydrophobic surface: 550.886  Hydrophilic surface: 85.543
 
 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:


MMs03276381
PUBCHEM-ZINC05460429