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


NCID-ZINC01578456

 MMsINC code: MMs02236491
Type: Neutral
Formula: C12H11NO4
SMILES:   O1C(=O)/C(/N=C1C)=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C12H11NO4/c1-7-13-9(12(15)17-7)5-8-3-4-10(14)11(6-8)16-2/h3-6,14H,1-2H3/b9-5+

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)=75.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.9849  SlogP: 1.7169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369608  Sterimol/B1: 2.81218  Sterimol/B2: 3.03702  Sterimol/B3: 4.84395
  Sterimol/B4: 5.13267  Sterimol/L: 13.6784 
 
 Surface and Volume Properties
  Accessible surface: 433.69  Positive charged surface: 283.872  Negative charged surface: 149.818  Volume: 210.625
  Hydrophobic surface: 305.665  Hydrophilic surface: 128.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.