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


PUBCHEM-ZINC05292280

 MMsINC code: MMs03234105
Type: Neutral
Formula: C25H30O6
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc(O)cc1C(=O)C)(C)
C
InChI:   InChI=1/C25H30O6/c1-13(26)16-8-14(27)6-7-15(16)21(22-17(28)9-24(2,3)10-18(22)29)23-19(30)11-25(4,5)12-20(23)31/h6-8,21-22,27,30H,9-12H2,1-5H3/t21-/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)=143.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.509 g/mol  logS: -4.47459  SlogP: 4.454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244044  Sterimol/B1: 2.24078  Sterimol/B2: 3.66096  Sterimol/B3: 6.14756
  Sterimol/B4: 8.6292  Sterimol/L: 13.801 
 
 Surface and Volume Properties
  Accessible surface: 626.377  Positive charged surface: 386.59  Negative charged surface: 239.787  Volume: 403.125
  Hydrophobic surface: 420.616  Hydrophilic surface: 205.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03234106
PUBCHEM-ZINC05292280


MMs03234107
PUBCHEM-ZINC05292280