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


PUBCHEM-ZINC00435425

 MMsINC code: MMs02683278
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(-c2ccccc2OC)c(c1)C(OC)=O
InChI:   InChI=1/C12H11NO4/c1-15-10-6-4-3-5-8(10)11-9(7-17-13-11)12(14)16-2/h3-7H,1-2H3

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)=64.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.85852  SlogP: 2.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992099  Sterimol/B1: 2.49591  Sterimol/B2: 3.22657  Sterimol/B3: 4.22437
  Sterimol/B4: 6.38426  Sterimol/L: 12.9994 
 
 Surface and Volume Properties
  Accessible surface: 441.429  Positive charged surface: 287.258  Negative charged surface: 154.17  Volume: 214
  Hydrophobic surface: 384.989  Hydrophilic surface: 56.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.