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


NCID-ZINC05665256

 MMsINC code: MMs02485718
Type: Neutral
Formula: C20H26O6
SMILES:   O1C/2CC(O)C1(CC(OC(=O)\C(=C\C)\C)C1C(OC(=O)C1=C)\C=C\2/C)C
InChI:   InChI=1/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14-,15+,16-,17+,20+/m1/s1

Download   format file 
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)=168.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -3.1529  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320141  Sterimol/B1: 4.55474  Sterimol/B2: 5.26168  Sterimol/B3: 5.36051
  Sterimol/B4: 6.55773  Sterimol/L: 14.0225 
 
 Surface and Volume Properties
  Accessible surface: 574.786  Positive charged surface: 345.599  Negative charged surface: 229.186  Volume: 345.5
  Hydrophobic surface: 369.831  Hydrophilic surface: 204.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.