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PUBCHEM-ZINC02004423

 MMsINC code: MMs02845201
Type: Neutral
Formula: C6H16NO+
SMILES:   OCC[N+](CC)(C)C
InChI:   InChI=1/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: 0.51728  SlogP: 0.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284463  Sterimol/B1: 3.18752  Sterimol/B2: 3.29617  Sterimol/B3: 3.3395
  Sterimol/B4: 3.4039  Sterimol/L: 9.68766 
 
 Surface and Volume Properties
  Accessible surface: 305.616  Positive charged surface: 275.218  Negative charged surface: 30.3982  Volume: 138.875
  Hydrophobic surface: 203.872  Hydrophilic surface: 101.744
 
 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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Ions/Tautomers related molecules: no related molecules available.