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ACROSORGANICS-ZINC03079337

 MMsINC code: MMs00014984
Type: Neutral
Formula: C5H14NO+
SMILES:   OCC[N+](C)(C)C
InChI:   InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.84449  SlogP: -0.3151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423799  Sterimol/B1: 2.10706  Sterimol/B2: 2.65466  Sterimol/B3: 4.00573
  Sterimol/B4: 4.66488  Sterimol/L: 8.54269 
 
 Surface and Volume Properties
  Accessible surface: 286.314  Positive charged surface: 278.522  Negative charged surface: 7.79218  Volume: 119.875
  Hydrophobic surface: 190.44  Hydrophilic surface: 95.874
 
 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.