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PUBCHEM-ZINC05876392

 MMsINC code: MMs03425782
Type: Neutral
Formula: C7H18NO+
SMILES:   OCCC[N+](CC)(C)C
InChI:   InChI=1/C7H18NO/c1-4-8(2,3)6-5-7-9/h9H,4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: 0.31551  SlogP: 0.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174036  Sterimol/B1: 2.84415  Sterimol/B2: 3.31568  Sterimol/B3: 3.5715
  Sterimol/B4: 3.57691  Sterimol/L: 11.7543 
 
 Surface and Volume Properties
  Accessible surface: 340.171  Positive charged surface: 295.488  Negative charged surface: 44.683  Volume: 155.875
  Hydrophobic surface: 224.532  Hydrophilic surface: 115.639
 
 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.