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


ENAMINE-ZINC02529235

 MMsINC code: MMs01251620
Type: Neutral
Formula: C11H15NO4
SMILES:   O(CC)c1cc(C(O)=O)c(N)cc1OCC
InChI:   InChI=1/C11H15NO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4,12H2,1-2H3,(H,13,14)

Download   format file 
Drug Similarity  |  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)=62.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.83034  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292909  Sterimol/B1: 2.12381  Sterimol/B2: 2.38012  Sterimol/B3: 2.38563
  Sterimol/B4: 9.72506  Sterimol/L: 13.1731 
 
 Surface and Volume Properties
  Accessible surface: 459.816  Positive charged surface: 330.05  Negative charged surface: 129.766  Volume: 211.125
  Hydrophobic surface: 260.928  Hydrophilic surface: 198.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01251621
ENAMINE-ZINC02529235