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


PUBCHEM-ZINC05541882

 MMsINC code: MMs03302375
Type: Ionized
Formula: C11H12NO4-
SMILES:   Oc1ccc(cc1/C(=N\O)/CCC(=O)[O-])C
InChI:   InChI=1/C11H13NO4/c1-7-2-4-10(13)8(6-7)9(12-16)3-5-11(14)15/h2,4,6,13,16H,3,5H2,1H3,(H,14,15)/p-1/b12-9+

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)=37.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.22 g/mol  logS: -1.63711  SlogP: 0.40902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643076  Sterimol/B1: 2.73025  Sterimol/B2: 2.77807  Sterimol/B3: 3.11718
  Sterimol/B4: 7.02483  Sterimol/L: 10.8826 
 
 Surface and Volume Properties
  Accessible surface: 422.406  Positive charged surface: 230.001  Negative charged surface: 192.406  Volume: 203
  Hydrophobic surface: 234.575  Hydrophilic surface: 187.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03302374
PUBCHEM-ZINC05541882