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


IBS-ZINC05240893

 MMsINC code: MMs01933163
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C)c1cc2[nH]c(cc2cc1)C(=O)NCC(OC)=O
InChI:   InChI=1/C13H14N2O4/c1-18-9-4-3-8-5-11(15-10(8)6-9)13(17)14-7-12(16)19-2/h3-6,15H,7H2,1-2H3,(H,14,17)

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)=45.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.43238  SlogP: 1.0793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00722796  Sterimol/B1: 2.36235  Sterimol/B2: 2.37473  Sterimol/B3: 2.37661
  Sterimol/B4: 5.91516  Sterimol/L: 17.9086 
 
 Surface and Volume Properties
  Accessible surface: 509.022  Positive charged surface: 346.185  Negative charged surface: 156.873  Volume: 242.75
  Hydrophobic surface: 374.981  Hydrophilic surface: 134.041
 
 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.