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


NCID-ZINC01677704

 MMsINC code: MMs02312668
Type: Neutral
Formula: C24H28Cl2O2
SMILES:   ClC(Cc1cc(ccc1O)C(C(CC)c1cc(CC(Cl)=C)c(O)cc1)CC)=C
InChI:   InChI=1/C24H28Cl2O2/c1-5-21(17-7-9-23(27)19(13-17)11-15(3)25)22(6-2)18-8-10-24(28)20(14-18)12-16(4)26/h7-10,13-14,21-22,27-28H,3-6,11-12H2,1-2H3/t21-,22-/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)=92.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.392 g/mol  logS: -7.93734  SlogP: 7.59294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18833  Sterimol/B1: 2.37546  Sterimol/B2: 4.625  Sterimol/B3: 4.92551
  Sterimol/B4: 8.26912  Sterimol/L: 16.1754 
 
 Surface and Volume Properties
  Accessible surface: 670.384  Positive charged surface: 394.981  Negative charged surface: 275.403  Volume: 412.875
  Hydrophobic surface: 502.517  Hydrophilic surface: 167.867
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.