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


PUBCHEM-ZINC06020576

 MMsINC code: MMs03495667
Type: Neutral
Formula: C20H30O5
SMILES:   O=C1CCC(\C=C\C(O)CCCC(O)C)=C1C\C=C\CCCC(O)=O
InChI:   InChI=1/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11,13,15,17,21-22H,3,5-10,12,14H2,1H3,(H,24,25)/b4-2+,13-11+/t15-,17-/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)=26.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -2.68237  SlogP: 3.3153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336472  Sterimol/B1: 3.41462  Sterimol/B2: 3.70739  Sterimol/B3: 3.91604
  Sterimol/B4: 6.88681  Sterimol/L: 22.8611 
 
 Surface and Volume Properties
  Accessible surface: 700.158  Positive charged surface: 494.813  Negative charged surface: 205.344  Volume: 363.25
  Hydrophobic surface: 442.803  Hydrophilic surface: 257.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495668
PUBCHEM-ZINC06020576