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


PUBCHEM-ZINC05601226

 MMsINC code: MMs03320657
Type: Neutral
Formula: C19H24O5
SMILES:   O1\C(=C\C#CC#CC)\C(OC(=O)CC(C)C)C(O)C12OCCCC2
InChI:   InChI=1/C19H24O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18,21H,8-9,11-13H2,1-3H3/b15-10+/t17-,18+,19+/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)=58.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.396 g/mol  logS: -4.90685  SlogP: 2.14282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109314  Sterimol/B1: 2.4926  Sterimol/B2: 4.34901  Sterimol/B3: 4.44431
  Sterimol/B4: 8.95611  Sterimol/L: 15.5919 
 
 Surface and Volume Properties
  Accessible surface: 617.723  Positive charged surface: 396.525  Negative charged surface: 186.037  Volume: 333.75
  Hydrophobic surface: 498.636  Hydrophilic surface: 119.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03320658
PUBCHEM-ZINC05601226