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


PUBCHEM-ZINC05978212

MMsINC code: MMs03473556

Type: Neutral
Formula: C20H32O5
SMILES:   OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(O)=O
InChI:   InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16-,17-,18+/m1/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)=37.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.471 g/mol  logS: -3.25038  SlogP: 3.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409467  Sterimol/B1: 3.49166  Sterimol/B2: 3.63525  Sterimol/B3: 5.01697
  Sterimol/B4: 7.69857  Sterimol/L: 20.8115 
 
 Surface and Volume Properties
  Accessible surface: 716.008  Positive charged surface: 508.962  Negative charged surface: 207.046  Volume: 366.75
  Hydrophobic surface: 444.862  Hydrophilic surface: 271.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03473557
PUBCHEM-ZINC05978212