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


PUBCHEM-ZINC06067622

 MMsINC code: MMs03520570
Type: Neutral
Formula: C22H30O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(O)CC1)C1OC13)C
InChI:   InChI=1/C22H30O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h11-14,17-19,23H,3-10H2,1-2H3/t12-,13-,14-,17+,18-,19+,20+,21+,22+/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)=131.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -3.73381  SlogP: 3.3731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167703  Sterimol/B1: 2.39556  Sterimol/B2: 3.97677  Sterimol/B3: 5.54523
  Sterimol/B4: 5.69178  Sterimol/L: 14.4992 
 
 Surface and Volume Properties
  Accessible surface: 531.701  Positive charged surface: 361.823  Negative charged surface: 169.878  Volume: 344.625
  Hydrophobic surface: 379.27  Hydrophilic surface: 152.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.