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


ASINEX-ZINC04520669

 MMsINC code: MMs00348333
Type: Neutral
Formula: C10H11FO3
SMILES:   Fc1ccc(OC(CC)C(O)=O)cc1
InChI:   InChI=1/C10H11FO3/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)/t9-/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)=39.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.193 g/mol  logS: -2.25506  SlogP: 2.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130571  Sterimol/B1: 2.12189  Sterimol/B2: 2.52102  Sterimol/B3: 4.17309
  Sterimol/B4: 6.46769  Sterimol/L: 11.41 
 
 Surface and Volume Properties
  Accessible surface: 396.307  Positive charged surface: 218.236  Negative charged surface: 178.071  Volume: 180.625
  Hydrophobic surface: 286.391  Hydrophilic surface: 109.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00348334
ASINEX-ZINC04520669