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


PEPTECH-ZINC02385903

 MMsINC code: MMs02616365
Type: Ionized
Formula: C13H18NO4S-
SMILES:   s1cccc1CC(NC(OC(C)(C)C)=O)CC(=O)[O-]
InChI:   InChI=1/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/p-1/t9-/m0/s1

Download   format file 
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)=3.06218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.59581  SlogP: 1.32387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166721  Sterimol/B1: 2.30879  Sterimol/B2: 4.89108  Sterimol/B3: 4.89716
  Sterimol/B4: 7.05467  Sterimol/L: 11.7237 
 
 Surface and Volume Properties
  Accessible surface: 502.536  Positive charged surface: 287.101  Negative charged surface: 215.435  Volume: 268.375
  Hydrophobic surface: 342.506  Hydrophilic surface: 160.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02616364
PEPTECH-ZINC02385903