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


AURORAFEINCHEMIE-ZINC04352879

 MMsINC code: MMs00469574
Type: Neutral
Formula: C42H34O2
SMILES:   OC(C1C2c3c(C(c4c2cccc4)C1C(O)(c1ccccc1)c1ccccc1)cccc3)(c1ccc
cc1)c1ccccc1
InChI:   InChI=1/C42H34O2/c43-41(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(39)42(44,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28,37-40,43-44H/t37-,38+,39-,40-/m0/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)=1543.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.732 g/mol  logS: -10.0624  SlogP: 9.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299743  Sterimol/B1: 2.44806  Sterimol/B2: 3.9682  Sterimol/B3: 4.77561
  Sterimol/B4: 11.0259  Sterimol/L: 14.4263 
 
 Surface and Volume Properties
  Accessible surface: 665.952  Positive charged surface: 426.703  Negative charged surface: 239.249  Volume: 510.75
  Hydrophobic surface: 623.26  Hydrophilic surface: 42.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.