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


ASINEX-ZINC02110892

 MMsINC code: MMs00263895
Type: Ionized
Formula: C13H15N2O4-
SMILES:   O=C(NNC(=O)CCC(=O)[O-])CCc1ccccc1
InChI:   InChI=1/C13H16N2O4/c16-11(7-6-10-4-2-1-3-5-10)14-15-12(17)8-9-13(18)19/h1-5H,6-9H2,(H,14,16)(H,15,17)(H,18,19)/p-1

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)=31.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -1.77902  SlogP: -0.70333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422478  Sterimol/B1: 2.54621  Sterimol/B2: 3.63562  Sterimol/B3: 3.65041
  Sterimol/B4: 4.69599  Sterimol/L: 18.7937 
 
 Surface and Volume Properties
  Accessible surface: 519.844  Positive charged surface: 296.534  Negative charged surface: 223.31  Volume: 248.75
  Hydrophobic surface: 313.779  Hydrophilic surface: 206.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00263894
ASINEX-ZINC02110892