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


CHEMBRIDGE-ZINC02280572

 MMsINC code: MMs00706012
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C23H26N2O5/c1-15(2)13-19(23(28)29)25-22(27)18(14-16-9-5-4-6-10-16)24-21(26)17-11-7-8-12-20(17)30-3/h4-12,14-15,19H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b18-14-/t19-/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)=151.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.64849  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114634  Sterimol/B1: 2.42546  Sterimol/B2: 4.74634  Sterimol/B3: 6.28732
  Sterimol/B4: 8.8906  Sterimol/L: 16.7874 
 
 Surface and Volume Properties
  Accessible surface: 708.569  Positive charged surface: 441.982  Negative charged surface: 266.587  Volume: 397
  Hydrophobic surface: 534.568  Hydrophilic surface: 174.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00706013
CHEMBRIDGE-ZINC02280572