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


PUBCHEM-ZINC06030554

 MMsINC code: MMs03503065
Type: Neutral
Formula: C22H30O6
SMILES:   O1C2CC3C(C4C5OCOC5C(C(CC1=O)C24C)C)(C)C(=O)C(OC)=CC3C
InChI:   InChI=1/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11-,12+,13+,15-,17+,18-,19+,21-,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)=168.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -3.00698  SlogP: 2.7071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185318  Sterimol/B1: 2.45243  Sterimol/B2: 4.38129  Sterimol/B3: 4.61128
  Sterimol/B4: 8.11775  Sterimol/L: 14.076 
 
 Surface and Volume Properties
  Accessible surface: 562.543  Positive charged surface: 403.205  Negative charged surface: 159.338  Volume: 360.5
  Hydrophobic surface: 372.439  Hydrophilic surface: 190.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.