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


PUBCHEM-ZINC05114371

 MMsINC code: MMs03202448
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(CC=C(C)C)C(=O)C(CC(=O)C(C)C)C(O)=C(CC=C(C)C)C1=O
InChI:   InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,16,23,26H,8,10-11H2,1-6H3/t16-,21+/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)=113.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.78793  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131465  Sterimol/B1: 4.07376  Sterimol/B2: 4.28489  Sterimol/B3: 5.25597
  Sterimol/B4: 5.61212  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 622.223  Positive charged surface: 426.94  Negative charged surface: 195.283  Volume: 367.875
  Hydrophobic surface: 461.205  Hydrophilic surface: 161.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs03202445
PUBCHEM-ZINC05114371