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PUBCHEM-ZINC06036639

 MMsINC code: MMs03506539
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.157 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: 0.471315  Sterimol/B1: 2.16117  Sterimol/B2: 3.13766  Sterimol/B3: 3.57346
  Sterimol/B4: 5.3777  Sterimol/L: 8.29512 
 
 Surface and Volume Properties
  Accessible surface: 305.04  Positive charged surface: 279.412  Negative charged surface: 25.6283  Volume: 135.75
  Hydrophobic surface: 198.95  Hydrophilic surface: 106.09
 
 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.