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


PUBCHEM-ZINC05513458

 MMsINC code: MMs03293316
Type: Neutral
Formula: C22H36O5
SMILES:   OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1CC=C=CCCC(OC)=O
InChI:   InChI=1/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6-,17+,18+,19-,20+,22+/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)=69.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -3.14761  SlogP: 3.2864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623186  Sterimol/B1: 3.19114  Sterimol/B2: 3.54169  Sterimol/B3: 4.92984
  Sterimol/B4: 8.61236  Sterimol/L: 16.676 
 
 Surface and Volume Properties
  Accessible surface: 742.044  Positive charged surface: 566.436  Negative charged surface: 175.608  Volume: 403.25
  Hydrophobic surface: 522.797  Hydrophilic surface: 219.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.