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


APOLLO-ZINC02574074

 MMsINC code: MMs00054851
Type: Neutral
Formula: C13H9FO2
SMILES:   Fc1cc(ccc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)

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)=52.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.211 g/mol  logS: -4.07564  SlogP: 3.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.03438e-07  Sterimol/B1: 2.09773  Sterimol/B2: 2.10281  Sterimol/B3: 2.52185
  Sterimol/B4: 6.46604  Sterimol/L: 13.2594 
 
 Surface and Volume Properties
  Accessible surface: 409.528  Positive charged surface: 181.431  Negative charged surface: 217.026  Volume: 198.375
  Hydrophobic surface: 312.786  Hydrophilic surface: 96.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00054852
APOLLO-ZINC02574074