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PUBCHEM-ZINC05477025

 MMsINC code: MMs03280559
Type: Neutral
Formula: C14H28NO4+
SMILES:   O(C(=O)CCC(OCC)=O)CC[N+](CC)(CC)CC
InChI:   InChI=1/C14H28NO4/c1-5-15(6-2,7-3)11-12-19-14(17)10-9-13(16)18-8-4/h5-12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.381 g/mol  logS: -1.24707  SlogP: 1.7494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057176  Sterimol/B1: 2.26793  Sterimol/B2: 2.59852  Sterimol/B3: 4.43917
  Sterimol/B4: 6.22718  Sterimol/L: 17.7284 
 
 Surface and Volume Properties
  Accessible surface: 550.651  Positive charged surface: 416.263  Negative charged surface: 134.388  Volume: 289
  Hydrophobic surface: 380.285  Hydrophilic surface: 170.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.