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


IBS-ZINC05267693

 MMsINC code: MMs01935839
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(C)c1cc2c([nH]c(C(=O)NCC(OC)=O)c2C)cc1
InChI:   InChI=1/C14H16N2O4/c1-8-10-6-9(19-2)4-5-11(10)16-13(8)14(18)15-7-12(17)20-3/h4-6,16H,7H2,1-3H3,(H,15,18)

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)=49.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.59285  SlogP: 1.38772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00934543  Sterimol/B1: 1.969  Sterimol/B2: 2.38385  Sterimol/B3: 2.51124
  Sterimol/B4: 7.23904  Sterimol/L: 18.6569 
 
 Surface and Volume Properties
  Accessible surface: 522.225  Positive charged surface: 369.708  Negative charged surface: 147.116  Volume: 258.625
  Hydrophobic surface: 400.03  Hydrophilic surface: 122.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.