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


NCID-ZINC05641281

 MMsINC code: MMs02482210
Type: Neutral
Formula: C20H26O5
SMILES:   O1C2\C=C(/CC\C=C(/CC(OC(=O)\C(=C\C)\CO)C2C(=C)C1=O)\C)\C
InChI:   InChI=1/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9+,13-8+,15-5+/t16-,17-,18-/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)=65.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -3.54564  SlogP: 3.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290394  Sterimol/B1: 4.1202  Sterimol/B2: 4.58739  Sterimol/B3: 4.72353
  Sterimol/B4: 5.83953  Sterimol/L: 13.7715 
 
 Surface and Volume Properties
  Accessible surface: 557.6  Positive charged surface: 337.483  Negative charged surface: 220.117  Volume: 351
  Hydrophobic surface: 356.293  Hydrophilic surface: 201.307
 
 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.