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ASINEX-ZINC04854610

 MMsINC code: MMs00383545
Type: Ionized
Formula: C16H34NO+
SMILES:   OCCCCCCCCCCC[NH+]1CCCCC1
InChI:   InChI=1/C16H33NO/c18-16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h18H,1-16H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.11728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.454 g/mol  logS: -3.39883  SlogP: 2.5584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204464  Sterimol/B1: 3.2153  Sterimol/B2: 3.30612  Sterimol/B3: 3.3297
  Sterimol/B4: 4.17116  Sterimol/L: 21.9035 
 
 Surface and Volume Properties
  Accessible surface: 610.89  Positive charged surface: 537.568  Negative charged surface: 73.3219  Volume: 307.125
  Hydrophobic surface: 536.8  Hydrophilic surface: 74.09
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00383544
ASINEX-ZINC04854610