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


PUBCHEM-ZINC06303441

 MMsINC code: MMs03668299
Type: Ionized
Formula: C19H21N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CCC(=O)[O-])\C1C(=O)CCCC1=O
InChI:   InChI=1/C19H22N2O6/c22-13-3-1-4-14(23)18(13)11(20-10-9-17(25)26)7-8-12-19-15(24)5-2-6-16(19)27-21-12/h18H,1-10H2,(H,25,26)/p-1/b20-11-

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)=17.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -1.92445  SlogP: 0.64544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681212  Sterimol/B1: 3.72725  Sterimol/B2: 4.34571  Sterimol/B3: 4.78651
  Sterimol/B4: 5.73718  Sterimol/L: 16.4951 
 
 Surface and Volume Properties
  Accessible surface: 602.613  Positive charged surface: 360.399  Negative charged surface: 242.214  Volume: 338
  Hydrophobic surface: 398.62  Hydrophilic surface: 203.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03668296
PUBCHEM-ZINC06303441