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


NCID-ZINC05574673

 MMsINC code: MMs02477120
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2C(CC(O)C(O)(CC\C=C(/CC\C=C(/C2)\C)\C)C)C(=C)C1=O
InChI:   InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18+,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)=163.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -2.71138  SlogP: 3.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313235  Sterimol/B1: 3.37354  Sterimol/B2: 4.2422  Sterimol/B3: 5.3223
  Sterimol/B4: 6.36228  Sterimol/L: 12.7819 
 
 Surface and Volume Properties
  Accessible surface: 517.362  Positive charged surface: 330.135  Negative charged surface: 187.227  Volume: 338.375
  Hydrophobic surface: 360.011  Hydrophilic surface: 157.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.