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PUBCHEM-ZINC02015770

 MMsINC code: MMs02852058
Type: Neutral
Formula: C6H14NO2+
SMILES:   O(C(=O)C[N+](C)(C)C)C
InChI:   InChI=1/C6H14NO2/c1-7(2,3)5-6(8)9-4/h5H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.23378  SlogP: -0.1344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197335  Sterimol/B1: 2.12963  Sterimol/B2: 2.44054  Sterimol/B3: 4.15425
  Sterimol/B4: 4.66366  Sterimol/L: 10.7342 
 
 Surface and Volume Properties
  Accessible surface: 327.308  Positive charged surface: 307.419  Negative charged surface: 19.8892  Volume: 142.375
  Hydrophobic surface: 243.303  Hydrophilic surface: 84.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.