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


NCID-ZINC05845233

 MMsINC code: MMs02506535
Type: Neutral
Formula: C22H36O5
SMILES:   O1C2C(CC(O)C1(CC\C=C(/CCCC(C)C2O)\C)C)C1(CC1)C(OC)=O
InChI:   InChI=1/C22H36O5/c1-14-7-5-9-15(2)18(24)19-16(22(11-12-22)20(25)26-4)13-17(23)21(3,27-19)10-6-8-14/h8,15-19,23-24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16+,17+,18-,19+,21-/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)=163.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -3.05849  SlogP: 3.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226426  Sterimol/B1: 2.43904  Sterimol/B2: 2.71087  Sterimol/B3: 6.23523
  Sterimol/B4: 8.45207  Sterimol/L: 14.8562 
 
 Surface and Volume Properties
  Accessible surface: 595.985  Positive charged surface: 446.14  Negative charged surface: 149.845  Volume: 390.375
  Hydrophobic surface: 449.967  Hydrophilic surface: 146.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.