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PUBCHEM-ZINC05975466

 MMsINC code: MMs03470964
Type: Ionized
Formula: C20H44NO+
SMILES:   OCCCCCCCCCCCCCCCCCCCC[NH3+]
InChI:   InChI=1/C20H43NO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-21H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.76845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.578 g/mol  logS: -7.07513  SlogP: 5.2424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078063  Sterimol/B1: 2.2023  Sterimol/B2: 2.41376  Sterimol/B3: 2.44064
  Sterimol/B4: 3.07399  Sterimol/L: 30.286 
 
 Surface and Volume Properties
  Accessible surface: 777.509  Positive charged surface: 693.18  Negative charged surface: 84.329  Volume: 392
  Hydrophobic surface: 645.488  Hydrophilic surface: 132.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03470963
PUBCHEM-ZINC05975466