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


NCID-ZINC01626868

 MMsINC code: MMs02273202
Type: Ionized
Formula: C20H14N2O6-2
SMILES:   O=C1N(Cc2ccc(cc2)C(=O)[O-])C(=O)N(C=C1)Cc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H16N2O6/c23-17-9-10-21(11-13-1-5-15(6-2-13)18(24)25)20(28)22(17)12-14-3-7-16(8-4-14)19(26)27/h1-10H,11-12H2,(H,24,25)(H,26,27)/p-2

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)=39.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.34 g/mol  logS: -4.19657  SlogP: 0.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618053  Sterimol/B1: 2.61087  Sterimol/B2: 3.64443  Sterimol/B3: 4.72556
  Sterimol/B4: 4.79035  Sterimol/L: 19.7898 
 
 Surface and Volume Properties
  Accessible surface: 612.727  Positive charged surface: 282.916  Negative charged surface: 329.811  Volume: 334.125
  Hydrophobic surface: 361.786  Hydrophilic surface: 250.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02273201
NCID-ZINC01626868