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


NCID-ZINC01623722

 MMsINC code: MMs02271000
Type: Neutral
Formula: C17H14N2O6
SMILES:   O1C(C)C(=O)C(OC(=O)c2ccccc2)=CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C17H14N2O6/c1-10-15(21)12(25-16(22)11-5-3-2-4-6-11)9-14(24-10)19-8-7-13(20)18-17(19)23/h2-10,14H,1H3,(H,18,20,23)/t10-,14-/m0/s1

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)=41.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.307 g/mol  logS: -3.79374  SlogP: 1.1067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065098  Sterimol/B1: 2.19042  Sterimol/B2: 3.0506  Sterimol/B3: 4.00281
  Sterimol/B4: 8.71841  Sterimol/L: 16.5867 
 
 Surface and Volume Properties
  Accessible surface: 567.109  Positive charged surface: 305.588  Negative charged surface: 261.521  Volume: 296.75
  Hydrophobic surface: 361.314  Hydrophilic surface: 205.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.