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


NCID-ZINC04976416

 MMsINC code: MMs02423289
Type: Neutral
Formula: C13H13NO5
SMILES:   O(C)c1cc(cc(O)c1O)\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C13H13NO5/c1-3-19-13(17)9(7-14)4-8-5-10(15)12(16)11(6-8)18-2/h4-6,15-16H,3H2,1-2H3/b9-4-

Download   format file 
Drug Similarity  |  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)=83.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -2.31308  SlogP: 1.57648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12265  Sterimol/B1: 2.6647  Sterimol/B2: 4.50002  Sterimol/B3: 4.53527
  Sterimol/B4: 6.32406  Sterimol/L: 13.2481 
 
 Surface and Volume Properties
  Accessible surface: 490.941  Positive charged surface: 329.75  Negative charged surface: 161.191  Volume: 240.75
  Hydrophobic surface: 269.575  Hydrophilic surface: 221.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.