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


NCID-ZINC05707160

 MMsINC code: MMs02488013
Type: Neutral
Formula: C44H34O2
SMILES:   OC1(c2c(C(O)(c3c1cc(cc3)CC)c1ccccc1)c(c1c(cccc1)c2-c1ccccc1)
-c1ccccc1)c1ccccc1
InChI:   InChI=1/C44H34O2/c1-2-30-27-28-37-38(29-30)44(46,34-23-13-6-14-24-34)42-40(32-19-9-4-10-20-32)36-26-16-15-25-35(36)39(31-17-7-3-8-18-31)41(42)43(37,45)33-21-11-5-12-22-33/h3-29,45-46H,2H2,1H3/t43-,44-/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)=339.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.754 g/mol  logS: -14.0728  SlogP: 10.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289808  Sterimol/B1: 2.27908  Sterimol/B2: 2.32784  Sterimol/B3: 8.94923
  Sterimol/B4: 12.8902  Sterimol/L: 15.8512 
 
 Surface and Volume Properties
  Accessible surface: 799.718  Positive charged surface: 493.939  Negative charged surface: 297.237  Volume: 585.5
  Hydrophobic surface: 750.745  Hydrophilic surface: 48.973
 
 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.