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ACROSORGANICS-ZINC01718507

 MMsINC code: MMs00011599
Type: Neutral
Formula: C8H20NO4+
SMILES:   OCC[N+](CCO)(CCO)CCO
InChI:   InChI=1/C8H20NO4/c10-5-1-9(2-6-11,3-7-12)4-8-13/h10-13H,1-8H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.251 g/mol  logS: 1.45211  SlogP: -2.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.531756  Sterimol/B1: 2.80094  Sterimol/B2: 4.2043  Sterimol/B3: 4.92085
  Sterimol/B4: 5.22862  Sterimol/L: 8.7144 
 
 Surface and Volume Properties
  Accessible surface: 376.304  Positive charged surface: 351.374  Negative charged surface: 24.93  Volume: 186.875
  Hydrophobic surface: 207.934  Hydrophilic surface: 168.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.