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


NCID-ZINC05856450

 MMsINC code: MMs02508796
Type: Neutral
Formula: C37H36O5
SMILES:   O1C(C)C(OCc2ccccc2)C(OCc2ccccc2)CC1c1ccc2c(cccc2OCc2ccccc2)c
1O
InChI:   InChI=1/C37H36O5/c1-26-37(41-25-29-16-9-4-10-17-29)35(40-24-28-14-7-3-8-15-28)22-34(42-26)32-21-20-30-31(36(32)38)18-11-19-33(30)39-23-27-12-5-2-6-13-27/h2-21,26,34-35,37-38H,22-25H2,1H3/t26-,34+,35-,37+/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)=182.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.69 g/mol  logS: -9.33419  SlogP: 9.0398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417981  Sterimol/B1: 2.52286  Sterimol/B2: 5.44765  Sterimol/B3: 5.46428
  Sterimol/B4: 7.58013  Sterimol/L: 23.0315 
 
 Surface and Volume Properties
  Accessible surface: 934.262  Positive charged surface: 555.821  Negative charged surface: 368.076  Volume: 561.625
  Hydrophobic surface: 875.624  Hydrophilic surface: 58.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.