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


PUBCHEM-ZINC02028936

 MMsINC code: MMs02858282
Type: Neutral
Formula: C11H9NO4
SMILES:   O1C(=NC(CC(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C11H9NO4/c13-9(14)6-8-11(15)16-10(12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m0/s1

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)=29.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.5955  SlogP: 0.8333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383376  Sterimol/B1: 2.74706  Sterimol/B2: 3.24844  Sterimol/B3: 3.42345
  Sterimol/B4: 5.61684  Sterimol/L: 12.9136 
 
 Surface and Volume Properties
  Accessible surface: 417.686  Positive charged surface: 227.16  Negative charged surface: 190.526  Volume: 194.5
  Hydrophobic surface: 248.452  Hydrophilic surface: 169.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs02858283
PUBCHEM-ZINC02028936