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PUBCHEM-ZINC05472640

 MMsINC code: MMs03279402
Type: Neutral
Formula: C12H24NO4+
SMILES:   O(C(=O)CCC(OCC)=O)CCC[N+](C)(C)C
InChI:   InChI=1/C12H24NO4/c1-5-16-11(14)7-8-12(15)17-10-6-9-13(2,3)4/h5-10H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.327 g/mol  logS: -0.46721  SlogP: 0.9692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284194  Sterimol/B1: 3.09608  Sterimol/B2: 3.54676  Sterimol/B3: 3.5741
  Sterimol/B4: 3.57523  Sterimol/L: 19.3855 
 
 Surface and Volume Properties
  Accessible surface: 538.457  Positive charged surface: 446.237  Negative charged surface: 92.2196  Volume: 257.125
  Hydrophobic surface: 381.362  Hydrophilic surface: 157.095
 
 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.