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


BACHEM-ZINC02507643

MMsINC code: MMs00483218

Type: Ionized
Formula: C15H20NO4-
SMILES:   O(C(C)(C)C)C(=O)N(C(Cc1ccccc1)C(=O)[O-])C
InChI:   InChI=1/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,18)/p-1/t12-/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)=46.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -2.80123  SlogP: 1.21447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232594  Sterimol/B1: 3.72099  Sterimol/B2: 3.76991  Sterimol/B3: 4.28542
  Sterimol/B4: 7.1229  Sterimol/L: 11.5612 
 
 Surface and Volume Properties
  Accessible surface: 500.162  Positive charged surface: 316.181  Negative charged surface: 183.981  Volume: 280.75
  Hydrophobic surface: 364.512  Hydrophilic surface: 135.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00483217
BACHEM-ZINC02507643