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


PUBCHEM-ZINC05141090

 MMsINC code: MMs03212755
Type: Neutral
Formula: C12H17NO4
SMILES:   O(C(=O)c1ccc(N)cc1)CCOCCOC
InChI:   InChI=1/C12H17NO4/c1-15-6-7-16-8-9-17-12(14)10-2-4-11(13)5-3-10/h2-5H,6-9,13H2,1H3

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)=63.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.77277  SlogP: 1.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773161  Sterimol/B1: 2.2154  Sterimol/B2: 2.51794  Sterimol/B3: 4.95319
  Sterimol/B4: 7.01134  Sterimol/L: 15.2239 
 
 Surface and Volume Properties
  Accessible surface: 516.283  Positive charged surface: 401.657  Negative charged surface: 114.626  Volume: 235.25
  Hydrophobic surface: 404.469  Hydrophilic surface: 111.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.