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


IBS-ZINC02374083

 MMsINC code: MMs01846656
Type: Neutral
Formula: C13H12N2O5
SMILES:   o1c2c(cc1C(=O)NNC(=O)CCC(O)=O)cccc2
InChI:   InChI=1/C13H12N2O5/c16-11(5-6-12(17)18)14-15-13(19)10-7-8-3-1-2-4-9(8)20-10/h1-4,7H,5-6H2,(H,14,16)(H,15,19)(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)=39.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -3.17343  SlogP: 1.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442942  Sterimol/B1: 2.37423  Sterimol/B2: 2.37636  Sterimol/B3: 3.97703
  Sterimol/B4: 4.43852  Sterimol/L: 18.7915 
 
 Surface and Volume Properties
  Accessible surface: 518.491  Positive charged surface: 296.031  Negative charged surface: 216.616  Volume: 240.375
  Hydrophobic surface: 301.064  Hydrophilic surface: 217.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01846657
IBS-ZINC02374083