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


PHARMEK-ZINC00407199

 MMsINC code: MMs02617771
Type: Neutral
Formula: C13H9NO4
SMILES:   O1C=C(C(=O)c2c1cc(O)cc2C)c1nocc1
InChI:   InChI=1/C13H9NO4/c1-7-4-8(15)5-11-12(7)13(16)9(6-17-11)10-2-3-18-14-10/h2-6,15H,1H3

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)=77.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.218 g/mol  logS: -3.17052  SlogP: 2.30482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00824247  Sterimol/B1: 1.969  Sterimol/B2: 2.19076  Sterimol/B3: 2.51509
  Sterimol/B4: 6.81824  Sterimol/L: 14.1823 
 
 Surface and Volume Properties
  Accessible surface: 427.182  Positive charged surface: 208.884  Negative charged surface: 218.298  Volume: 213.625
  Hydrophobic surface: 323.326  Hydrophilic surface: 103.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.