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


IBS-ZINC04863046

 MMsINC code: MMs01902625
Type: Ionized
Formula: C22H23N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C22H24N2O5/c1-14(2)19(22(27)28)24-21(26)18(13-15-9-11-17(29-3)12-10-15)23-20(25)16-7-5-4-6-8-16/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/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)=103.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.435 g/mol  logS: -5.08027  SlogP: 1.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651626  Sterimol/B1: 2.44518  Sterimol/B2: 3.71743  Sterimol/B3: 3.80703
  Sterimol/B4: 8.72903  Sterimol/L: 18.6334 
 
 Surface and Volume Properties
  Accessible surface: 663.468  Positive charged surface: 404.962  Negative charged surface: 258.505  Volume: 383.375
  Hydrophobic surface: 508.247  Hydrophilic surface: 155.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01902624
IBS-ZINC04863046