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


PUBCHEM-ZINC06068007

 MMsINC code: MMs03520970
Type: Neutral
Formula: C22H30O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)C(OC)=O
InChI:   InChI=1/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,18+,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)=189.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -3.43372  SlogP: 1.5301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924777  Sterimol/B1: 2.26472  Sterimol/B2: 3.47441  Sterimol/B3: 4.98766
  Sterimol/B4: 5.20153  Sterimol/L: 17.6179 
 
 Surface and Volume Properties
  Accessible surface: 573.698  Positive charged surface: 400.485  Negative charged surface: 173.213  Volume: 364.875
  Hydrophobic surface: 387.961  Hydrophilic surface: 185.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.