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


PUBCHEM-ZINC05228527

 MMsINC code: MMs03225857
Type: Neutral
Formula: C24H30O6
SMILES:   O(C(=O)C)C1CCC2C3CC(OC(=O)C)c4cc(OC(=O)C)ccc4C3CCC12C
InChI:   InChI=1/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21-,22+,23+,24-/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)=139.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -4.96564  SlogP: 4.5569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855331  Sterimol/B1: 2.56434  Sterimol/B2: 3.42546  Sterimol/B3: 5.16038
  Sterimol/B4: 8.59321  Sterimol/L: 18.4973 
 
 Surface and Volume Properties
  Accessible surface: 679.32  Positive charged surface: 435.192  Negative charged surface: 244.128  Volume: 395.875
  Hydrophobic surface: 555.781  Hydrophilic surface: 123.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.