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


CHEMBLOCK-ZINC04045273

 MMsINC code: MMs00541884
Type: Neutral
Formula: C14H12F3NO2
SMILES:   FC(F)(F)c1c2NC(C3C(C=CC3)c2ccc1)C(O)=O
InChI:   InChI=1/C14H12F3NO2/c15-14(16,17)10-6-2-5-8-7-3-1-4-9(7)12(13(19)20)18-11(8)10/h1-3,5-7,9,12,18H,4H2,(H,19,20)/t7-,9+,12-/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)=117.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.249 g/mol  logS: -2.90507  SlogP: 3.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149559  Sterimol/B1: 2.41205  Sterimol/B2: 3.21618  Sterimol/B3: 3.78545
  Sterimol/B4: 6.23149  Sterimol/L: 11.6084 
 
 Surface and Volume Properties
  Accessible surface: 435.941  Positive charged surface: 206.276  Negative charged surface: 229.665  Volume: 232
  Hydrophobic surface: 222.31  Hydrophilic surface: 213.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00541885
CHEMBLOCK-ZINC04045273