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PUBCHEM-ZINC05512097

 MMsINC code: MMs03292562
Type: Ionized
Formula: C20H32NO2+
SMILES:   O(CCCCCC)c1ccc(cc1)C(=O)CC[NH+]1CCCCC1
InChI:   InChI=1/C20H31NO2/c1-2-3-4-8-17-23-19-11-9-18(10-12-19)20(22)13-16-21-14-6-5-7-15-21/h9-12H,2-8,13-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.481 g/mol  logS: -4.32438  SlogP: 3.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153738  Sterimol/B1: 3.14525  Sterimol/B2: 3.28022  Sterimol/B3: 3.39637
  Sterimol/B4: 6.64957  Sterimol/L: 22.5842 
 
 Surface and Volume Properties
  Accessible surface: 668.848  Positive charged surface: 523.743  Negative charged surface: 145.105  Volume: 354.125
  Hydrophobic surface: 590.191  Hydrophilic surface: 78.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03292561
PUBCHEM-ZINC05512097