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


IBS-ZINC02160400

 MMsINC code: MMs01797529
Type: Neutral
Formula: C19H20O5
SMILES:   O1c2c(CC1C(OC(=O)\C(=C/C)\C)(C)C)cc1C=CC(Oc1c2)=O
InChI:   InChI=1/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/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)=113.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -4.91142  SlogP: 3.21027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441265  Sterimol/B1: 2.3731  Sterimol/B2: 3.98824  Sterimol/B3: 4.44653
  Sterimol/B4: 5.07969  Sterimol/L: 18.4827 
 
 Surface and Volume Properties
  Accessible surface: 569.484  Positive charged surface: 343.673  Negative charged surface: 225.811  Volume: 311.25
  Hydrophobic surface: 443.373  Hydrophilic surface: 126.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.