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PUBCHEM-ZINC05955416

 MMsINC code: MMs03459075
Type: Neutral
Formula: C8H20NO3+
SMILES:   OCC[N+](CCO)(CCO)CC
InChI:   InChI=1/C8H20NO3/c1-2-9(3-6-10,4-7-11)5-8-12/h10-12H,2-8H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.252 g/mol  logS: 0.92236  SlogP: -1.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493859  Sterimol/B1: 2.27434  Sterimol/B2: 4.41987  Sterimol/B3: 4.95151
  Sterimol/B4: 5.32988  Sterimol/L: 9.25444 
 
 Surface and Volume Properties
  Accessible surface: 364.5  Positive charged surface: 325.568  Negative charged surface: 38.9319  Volume: 182.25
  Hydrophobic surface: 215.038  Hydrophilic surface: 149.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.