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


PUBCHEM-ZINC03752802

 MMsINC code: MMs03070449
Type: Neutral
Formula: C21H22FNO4
SMILES:   Fc1cc(ccc1OC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(O)=O
InChI:   InChI=1/C21H22FNO4/c1-3-4-9-27-14-6-7-18-15(11-14)16(12-20(24)25)21(23-18)13-5-8-19(26-2)17(22)10-13/h5-8,10-11,23H,3-4,9,12H2,1-2H3,(H,24,25)

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)=77.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.408 g/mol  logS: -5.54077  SlogP: 4.78857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276513  Sterimol/B1: 3.59068  Sterimol/B2: 3.80489  Sterimol/B3: 4.87591
  Sterimol/B4: 5.50623  Sterimol/L: 21.9559 
 
 Surface and Volume Properties
  Accessible surface: 661.383  Positive charged surface: 432.92  Negative charged surface: 224.641  Volume: 349.125
  Hydrophobic surface: 513.225  Hydrophilic surface: 148.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03070450
PUBCHEM-ZINC03752802