logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02540756

 MMsINC code: MMs02896540
Type: Neutral
Formula: C11H24NO3+
SMILES:   O(C(=O)CC(O)C[N+](C)(C)C)CC(C)C
InChI:   InChI=1/C11H24NO3/c1-9(2)8-15-11(14)6-10(13)7-12(3,4)5/h9-10,13H,6-8H2,1-5H3/q+1/t10-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=60.9658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.317 g/mol  logS: -0.17635  SlogP: 0.6428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597619  Sterimol/B1: 2.55901  Sterimol/B2: 3.34474  Sterimol/B3: 3.36677
  Sterimol/B4: 4.41995  Sterimol/L: 15.7151 
 
 Surface and Volume Properties
  Accessible surface: 478.348  Positive charged surface: 401.793  Negative charged surface: 76.5556  Volume: 237.875
  Hydrophobic surface: 328.813  Hydrophilic surface: 149.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.