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


AURORAFEINCHEMIE-ZINC02132671

 MMsINC code: MMs00451223
Type: Neutral
Formula: C22H22FNO6
SMILES:   Fc1ccc(OC2=COc3c(ccc(O)c3CNC(CC(C)C)C(O)=O)C2=O)cc1
InChI:   InChI=1/C22H22FNO6/c1-12(2)9-17(22(27)28)24-10-16-18(25)8-7-15-20(26)19(11-29-21(15)16)30-14-5-3-13(23)4-6-14/h3-8,11-12,17,24-25H,9-10H2,1-2H3,(H,27,28)/t17-/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)=107.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.417 g/mol  logS: -5.52932  SlogP: 3.8821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712602  Sterimol/B1: 2.79216  Sterimol/B2: 4.89847  Sterimol/B3: 5.11985
  Sterimol/B4: 7.08101  Sterimol/L: 16.5638 
 
 Surface and Volume Properties
  Accessible surface: 668.263  Positive charged surface: 386.043  Negative charged surface: 282.22  Volume: 373.25
  Hydrophobic surface: 468.419  Hydrophilic surface: 199.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.