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


ENAMINE-ZINC03250548

 MMsINC code: MMs01330432
Type: Neutral
Formula: C28H25ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccccc2C(OCC)=O)c
1C
InChI:   InChI=1/C28H25ClN2O5/c1-4-36-28(34)21-7-5-6-8-24(21)30-26(32)16-22-17(2)31(25-14-13-20(35-3)15-23(22)25)27(33)18-9-11-19(29)12-10-18/h5-15H,4,16H2,1-3H3,(H,30,32)

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)=152.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.97 g/mol  logS: -7.56246  SlogP: 5.65809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762097  Sterimol/B1: 2.86296  Sterimol/B2: 4.51498  Sterimol/B3: 5.30501
  Sterimol/B4: 10.4839  Sterimol/L: 19.8341 
 
 Surface and Volume Properties
  Accessible surface: 824.105  Positive charged surface: 475.83  Negative charged surface: 346.084  Volume: 467.5
  Hydrophobic surface: 709.203  Hydrophilic surface: 114.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.