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PUBCHEM-ZINC05952788

 MMsINC code: MMs03457922
Type: Neutral
Formula: C11H22NO4+
SMILES:   O(C(=O)CCC(OCC)=O)CC[N+](C)(C)C
InChI:   InChI=1/C11H22NO4/c1-5-15-10(13)6-7-11(14)16-9-8-12(2,3)4/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.26544  SlogP: 0.5791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437515  Sterimol/B1: 3.25934  Sterimol/B2: 3.6742  Sterimol/B3: 3.75345
  Sterimol/B4: 3.86296  Sterimol/L: 17.1005 
 
 Surface and Volume Properties
  Accessible surface: 498.092  Positive charged surface: 417.452  Negative charged surface: 80.6393  Volume: 240
  Hydrophobic surface: 351.568  Hydrophilic surface: 146.524
 
 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.