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PUBCHEM-ZINC01856018

 MMsINC code: MMs02828251
Type: Neutral
Formula: C10H20NO4+
SMILES:   O(C(=O)C)CCC(OCC[N+](C)(C)C)=O
InChI:   InChI=1/C10H20NO4/c1-9(12)14-7-5-10(13)15-8-6-11(2,3)4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.273 g/mol  logS: -0.06367  SlogP: 0.189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054407  Sterimol/B1: 2.97774  Sterimol/B2: 3.37864  Sterimol/B3: 3.54527
  Sterimol/B4: 4.60597  Sterimol/L: 15.8912 
 
 Surface and Volume Properties
  Accessible surface: 470.621  Positive charged surface: 381.608  Negative charged surface: 89.0129  Volume: 221.875
  Hydrophobic surface: 334.749  Hydrophilic surface: 135.872
 
 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.