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PUBCHEM-ZINC06020822

 MMsINC code: MMs03496003
Type: Neutral
Formula: C6H16NO+
SMILES:   OCC([N+](C)(C)C)C
InChI:   InChI=1/C6H16NO/c1-6(5-8)7(2,3)4/h6,8H,5H2,1-4H3/q+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: 0.51728  SlogP: 0.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471466  Sterimol/B1: 2.16113  Sterimol/B2: 3.13798  Sterimol/B3: 3.58381
  Sterimol/B4: 5.39184  Sterimol/L: 8.35219 
 
 Surface and Volume Properties
  Accessible surface: 299.593  Positive charged surface: 275.695  Negative charged surface: 23.8979  Volume: 135
  Hydrophobic surface: 196.655  Hydrophilic surface: 102.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.