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


CHEMBRIDGE-ZINC02982363

 MMsINC code: MMs00744873
Type: Ionized
Formula: C20H15N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C/1\C(=O)N(c2ccccc2)C(=O)NC\1=O
InChI:   InChI=1/C20H16N2O6/c1-12(19(25)26)28-15-9-7-13(8-10-15)11-16-17(23)21-20(27)22(18(16)24)14-5-3-2-4-6-14/h2-12H,1H3,(H,25,26)(H,21,23,27)/p-1/b16-11+/t12-/m0/s1

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)=73.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.348 g/mol  logS: -5.16285  SlogP: 0.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394736  Sterimol/B1: 2.35164  Sterimol/B2: 3.21113  Sterimol/B3: 5.11208
  Sterimol/B4: 5.32037  Sterimol/L: 19.6074 
 
 Surface and Volume Properties
  Accessible surface: 619.796  Positive charged surface: 328.659  Negative charged surface: 291.137  Volume: 337.75
  Hydrophobic surface: 385.75  Hydrophilic surface: 234.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00744872
CHEMBRIDGE-ZINC02982363