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


CHEMBLOCK-ZINC04689643

 MMsINC code: MMs00569477
Type: Neutral
Formula: C20H20F3NO4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)CC(O)=O)cc1
InChI:   InChI=1/C20H20F3NO4/c1-12-7-13(2)9-14(8-12)10-15(11-18(25)26)19(27)24-16-3-5-17(6-4-16)28-20(21,22)23/h3-9,15H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t15-/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)=85.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.377 g/mol  logS: -5.18775  SlogP: 4.89401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511289  Sterimol/B1: 2.06416  Sterimol/B2: 3.01968  Sterimol/B3: 4.31375
  Sterimol/B4: 8.47267  Sterimol/L: 18.8611 
 
 Surface and Volume Properties
  Accessible surface: 630.479  Positive charged surface: 320.829  Negative charged surface: 309.65  Volume: 344.875
  Hydrophobic surface: 414.247  Hydrophilic surface: 216.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00569478
CHEMBLOCK-ZINC04689643