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ACROSORGANICS-ZINC04284399

 MMsINC code: MMs00018070
Type: Neutral
Formula: C6H16NO2+
SMILES:   OCC[N+](CCO)(C)C
InChI:   InChI=1/C6H16NO2/c1-7(2,3-5-8)4-6-9/h8-9H,3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: 1.04703  SlogP: -0.9526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273246  Sterimol/B1: 2.16543  Sterimol/B2: 2.72708  Sterimol/B3: 3.78062
  Sterimol/B4: 4.74494  Sterimol/L: 9.60557 
 
 Surface and Volume Properties
  Accessible surface: 316.164  Positive charged surface: 299.484  Negative charged surface: 16.6797  Volume: 143.375
  Hydrophobic surface: 196.649  Hydrophilic surface: 119.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.