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


PUBCHEM-ZINC05424462

 MMsINC code: MMs03265993
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC=C(C)C)C(O)=C(C(=O)C(CC)C)C1=O
InChI:   InChI=1/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3/t14-,15+,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)=102.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.42123  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111798  Sterimol/B1: 2.43426  Sterimol/B2: 4.0076  Sterimol/B3: 4.02611
  Sterimol/B4: 10.4866  Sterimol/L: 15.5213 
 
 Surface and Volume Properties
  Accessible surface: 638.974  Positive charged surface: 407.478  Negative charged surface: 231.496  Volume: 368.125
  Hydrophobic surface: 465.458  Hydrophilic surface: 173.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03265991
PUBCHEM-ZINC05424462