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


CHEMBRIDGE-ZINC01910676

 MMsINC code: MMs00699870
Type: Ionized
Formula: C13H12NO5-
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C13H13NO5/c1-19-6-2-5-14-11(15)9-4-3-8(13(17)18)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)/p-1

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)=27.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.241 g/mol  logS: -2.50899  SlogP: -0.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371381  Sterimol/B1: 2.44173  Sterimol/B2: 3.89863  Sterimol/B3: 3.98916
  Sterimol/B4: 4.5176  Sterimol/L: 16.5086 
 
 Surface and Volume Properties
  Accessible surface: 479.647  Positive charged surface: 288.45  Negative charged surface: 191.198  Volume: 233.875
  Hydrophobic surface: 302.214  Hydrophilic surface: 177.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00699869
CHEMBRIDGE-ZINC01910676