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


PUBCHEM-ZINC00437573

 MMsINC code: MMs02683516
Type: Neutral
Formula: C13H13NO5
SMILES:   o1nc(-c2cc(OC)c(O)cc2)c(c1)C(OCC)=O
InChI:   InChI=1/C13H13NO5/c1-3-18-13(16)9-7-19-14-12(9)8-4-5-10(15)11(6-8)17-2/h4-7,15H,3H2,1-2H3

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)=70.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -2.82378  SlogP: 2.2325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046722  Sterimol/B1: 2.60685  Sterimol/B2: 3.62904  Sterimol/B3: 4.15871
  Sterimol/B4: 5.57501  Sterimol/L: 15.1753 
 
 Surface and Volume Properties
  Accessible surface: 489.681  Positive charged surface: 314.256  Negative charged surface: 175.425  Volume: 239
  Hydrophobic surface: 355.602  Hydrophilic surface: 134.079
 
 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.