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PUBCHEM-ZINC04217225

 MMsINC code: MMs03102367
Type: Neutral
Formula: C6H14NO3+
SMILES:   OC(=O)C[N+](CCO)(C)C
InChI:   InChI=1/C6H13NO3/c1-7(2,3-4-8)5-6(9)10/h8H,3-5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.84865  SlogP: -0.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238499  Sterimol/B1: 1.98646  Sterimol/B2: 3.01282  Sterimol/B3: 3.58985
  Sterimol/B4: 4.7022  Sterimol/L: 10.4386 
 
 Surface and Volume Properties
  Accessible surface: 323.916  Positive charged surface: 277.562  Negative charged surface: 46.3537  Volume: 142.875
  Hydrophobic surface: 159.238  Hydrophilic surface: 164.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.