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


ASINEX-ZINC00091803

 MMsINC code: MMs00073476
Type: Neutral
Formula: C13H13NO4
SMILES:   o1nc(C)c(COc2ccc(cc2)C(O)=O)c1C
InChI:   InChI=1/C13H13NO4/c1-8-12(9(2)18-14-8)7-17-11-5-3-10(4-6-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

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)=58.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.44569  SlogP: 2.83504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100407  Sterimol/B1: 2.06947  Sterimol/B2: 3.3706  Sterimol/B3: 4.14407
  Sterimol/B4: 7.16504  Sterimol/L: 14.5844 
 
 Surface and Volume Properties
  Accessible surface: 468.382  Positive charged surface: 256.542  Negative charged surface: 211.84  Volume: 230.375
  Hydrophobic surface: 338.053  Hydrophilic surface: 130.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00073477
ASINEX-ZINC00091803