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


CHEMBLOCK-ZINC04581059

 MMsINC code: MMs00559439
Type: Neutral
Formula: C18H15ClF3NO4
SMILES:   Clc1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C18H15ClF3NO4/c19-13-3-1-11(2-4-13)9-12(10-16(24)25)17(26)23-14-5-7-15(8-6-14)27-18(20,21)22/h1-8,12H,9-10H2,(H,23,26)(H,24,25)/t12-/m0/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)=87.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.768 g/mol  logS: -4.9742  SlogP: 4.93057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684869  Sterimol/B1: 2.33062  Sterimol/B2: 3.57805  Sterimol/B3: 3.91043
  Sterimol/B4: 6.98585  Sterimol/L: 19.791 
 
 Surface and Volume Properties
  Accessible surface: 602.911  Positive charged surface: 255.818  Negative charged surface: 347.093  Volume: 324
  Hydrophobic surface: 386.106  Hydrophilic surface: 216.805
 
 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


MMs00559440
CHEMBLOCK-ZINC04581059