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


PUBCHEM-ZINC06292590

 MMsINC code: MMs03660040
Type: Ionized
Formula: C21H17N2O5-
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1C(=O)\C=C(/Nc1ccc(cc1)C(=O)[O-])\C)C
InChI:   InChI=1/C21H18N2O5/c1-12(22-14-9-7-13(8-10-14)21(27)28)11-17(24)18-19(25)15-5-3-4-6-16(15)23(2)20(18)26/h3-11,22,26H,1-2H3,(H,27,28)/p-1/b12-11+

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)=81.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.376 g/mol  logS: -4.74222  SlogP: 2.0372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0111699  Sterimol/B1: 2.17472  Sterimol/B2: 3.14385  Sterimol/B3: 3.67082
  Sterimol/B4: 7.01987  Sterimol/L: 19.8846 
 
 Surface and Volume Properties
  Accessible surface: 622.057  Positive charged surface: 349.486  Negative charged surface: 272.571  Volume: 346.75
  Hydrophobic surface: 444.141  Hydrophilic surface: 177.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs03660037
PUBCHEM-ZINC06292590