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


IBS-ZINC02091796

 MMsINC code: MMs01782443
Type: Neutral
Formula: C21H19FO5
SMILES:   Fc1ccc(cc1)COc1ccc2c(OC(=O)C(CCC(O)=O)=C2C)c1C
InChI:   InChI=1/C21H19FO5/c1-12-16-7-9-18(26-11-14-3-5-15(22)6-4-14)13(2)20(16)27-21(25)17(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)

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)=87.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.376 g/mol  logS: -5.1444  SlogP: 4.53682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420954  Sterimol/B1: 2.2083  Sterimol/B2: 3.04877  Sterimol/B3: 4.31208
  Sterimol/B4: 6.72684  Sterimol/L: 20.667 
 
 Surface and Volume Properties
  Accessible surface: 631.37  Positive charged surface: 350.348  Negative charged surface: 281.022  Volume: 339.5
  Hydrophobic surface: 481.549  Hydrophilic surface: 149.821
 
 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


MMs01782444
IBS-ZINC02091796