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


PUBCHEM-ZINC00690030

 MMsINC code: MMs02728302
Type: Neutral
Formula: C34H36O6
SMILES:   O(Cc1ccccc1)C1C(OCc2ccccc2)C(OCc2ccccc2)C(O)C(O)C1OCc1ccccc1
InChI:   InChI=1/C34H36O6/c35-29-30(36)32(38-22-26-15-7-2-8-16-26)34(40-24-28-19-11-4-12-20-28)33(39-23-27-17-9-3-10-18-27)31(29)37-21-25-13-5-1-6-14-25/h1-20,29-36H,21-24H2/t29-,30-,31-,32+,33-,34-/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)=176.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.656 g/mol  logS: -6.97646  SlogP: 6.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195691  Sterimol/B1: 4.43491  Sterimol/B2: 5.6462  Sterimol/B3: 6.3272
  Sterimol/B4: 9.44563  Sterimol/L: 17.5116 
 
 Surface and Volume Properties
  Accessible surface: 877.465  Positive charged surface: 519.766  Negative charged surface: 357.699  Volume: 541.875
  Hydrophobic surface: 787.252  Hydrophilic surface: 90.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.