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


PUBCHEM-ZINC06395530

 MMsINC code: MMs03705517
Type: Neutral
Formula: C20H19FO3
SMILES:   Fc1cccc(C2C3(C(CC=C2C=C)C(=O)C=C(C)C3=O)C)c1O
InChI:   InChI=1/C20H19FO3/c1-4-12-8-9-14-16(22)10-11(2)19(24)20(14,3)17(12)13-6-5-7-15(21)18(13)23/h4-8,10,14,17,23H,1,9H2,2-3H3/t14-,17+,20+/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)=228.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.367 g/mol  logS: -3.94584  SlogP: 3.8516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270013  Sterimol/B1: 2.44857  Sterimol/B2: 3.26627  Sterimol/B3: 6.18906
  Sterimol/B4: 6.70214  Sterimol/L: 12.5879 
 
 Surface and Volume Properties
  Accessible surface: 500.489  Positive charged surface: 287.35  Negative charged surface: 213.138  Volume: 299.875
  Hydrophobic surface: 381.397  Hydrophilic surface: 119.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.