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


AURORAFEINCHEMIE-ZINC02124380

 MMsINC code: MMs00450936
Type: Neutral
Formula: C22H22FNO6
SMILES:   Fc1ccc(OC2=COc3c(ccc(O)c3CNC(C(CC)C)C(O)=O)C2=O)cc1
InChI:   InChI=1/C22H22FNO6/c1-3-12(2)19(22(27)28)24-10-16-17(25)9-8-15-20(26)18(11-29-21(15)16)30-14-6-4-13(23)5-7-14/h4-9,11-12,19,24-25H,3,10H2,1-2H3,(H,27,28)/t12-,19-/m1/s1

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)=112.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.417 g/mol  logS: -5.21587  SlogP: 3.8821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790744  Sterimol/B1: 3.31389  Sterimol/B2: 4.19976  Sterimol/B3: 4.28696
  Sterimol/B4: 8.82603  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 668.514  Positive charged surface: 395.627  Negative charged surface: 272.887  Volume: 372.375
  Hydrophobic surface: 477.567  Hydrophilic surface: 190.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.