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


CHEMBLOCK-ZINC04624615

 MMsINC code: MMs00564527
Type: Ionized
Formula: C14H13N2O4-
SMILES:   O=C1N(C)C(=O)N(Cc2ccccc2C(=O)[O-])C(=C1)C
InChI:   InChI=1/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(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)=18.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.268 g/mol  logS: -2.50498  SlogP: 0.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231828  Sterimol/B1: 2.2259  Sterimol/B2: 4.33524  Sterimol/B3: 4.69498
  Sterimol/B4: 7.13727  Sterimol/L: 12.8054 
 
 Surface and Volume Properties
  Accessible surface: 473.271  Positive charged surface: 258.259  Negative charged surface: 215.013  Volume: 249.875
  Hydrophobic surface: 318.014  Hydrophilic surface: 155.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00564526
CHEMBLOCK-ZINC04624615