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


PUBCHEM-ZINC06292590

 MMsINC code: MMs03660038
Type: Tautomer
Formula: C21H18N2O5
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)/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)=127.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -4.48177  SlogP: 3.3719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112033  Sterimol/B1: 1.98708  Sterimol/B2: 2.5404  Sterimol/B3: 6.53426
  Sterimol/B4: 7.02205  Sterimol/L: 17.9112 
 
 Surface and Volume Properties
  Accessible surface: 623.614  Positive charged surface: 367.862  Negative charged surface: 255.752  Volume: 345
  Hydrophobic surface: 431.206  Hydrophilic surface: 192.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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