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


PUBCHEM-ZINC03757330

 MMsINC code: MMs03071892
Type: Neutral
Formula: C20H18FNO2
SMILES:   Fc1ccc(cc1)-c1nc2c(cc(cc2)C(CC)C)c(c1)C(O)=O
InChI:   InChI=1/C20H18FNO2/c1-3-12(2)14-6-9-18-16(10-14)17(20(23)24)11-19(22-18)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3,(H,23,24)/t12-/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)=83.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.367 g/mol  logS: -6.65256  SlogP: 5.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326255  Sterimol/B1: 2.38011  Sterimol/B2: 4.36078  Sterimol/B3: 4.86457
  Sterimol/B4: 6.49288  Sterimol/L: 17.4692 
 
 Surface and Volume Properties
  Accessible surface: 573.957  Positive charged surface: 317.741  Negative charged surface: 243.986  Volume: 308.5
  Hydrophobic surface: 423.007  Hydrophilic surface: 150.95
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03071893
PUBCHEM-ZINC03757330