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


PUBCHEM-ZINC04831176

 MMsINC code: MMs03177011
Type: Neutral
Formula: C22H30O5
SMILES:   O(C(=O)C)C1CC2=CCC3C(C2(CC1)C)C(=O)CC1C3CCC1C(OC)=O
InChI:   InChI=1/C22H30O5/c1-12(23)27-14-8-9-22(2)13(10-14)4-5-16-15-6-7-17(21(25)26-3)18(15)11-19(24)20(16)22/h4,14-18,20H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,20-,22+/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)=148.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -3.2632  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152495  Sterimol/B1: 3.31291  Sterimol/B2: 3.68843  Sterimol/B3: 4.49926
  Sterimol/B4: 7.12927  Sterimol/L: 14.5469 
 
 Surface and Volume Properties
  Accessible surface: 565.434  Positive charged surface: 418.677  Negative charged surface: 146.757  Volume: 357.125
  Hydrophobic surface: 485.158  Hydrophilic surface: 80.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.