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


PUBCHEM-ZINC03748313

 MMsINC code: MMs03068795
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C)c1ccc(cc1-c1n[nH]c(c1)C(O)=O)C(C)C
InChI:   InChI=1/C14H16N2O3/c1-8(2)9-4-5-13(19-3)10(6-9)11-7-12(14(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)

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)=52.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -3.89316  SlogP: 2.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488023  Sterimol/B1: 2.37469  Sterimol/B2: 3.44752  Sterimol/B3: 4.87454
  Sterimol/B4: 6.43117  Sterimol/L: 14.9133 
 
 Surface and Volume Properties
  Accessible surface: 499.116  Positive charged surface: 331.482  Negative charged surface: 167.634  Volume: 251.375
  Hydrophobic surface: 288.075  Hydrophilic surface: 211.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068796
PUBCHEM-ZINC03748313