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


BACHEM-ZINC02392266

 MMsINC code: MMs00483124
Type: Ionized
Formula: C11H18NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CC1)C(=O)[O-]
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/p-1/t8-/m1/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)=26.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.53523  SlogP: 0.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120326  Sterimol/B1: 2.78294  Sterimol/B2: 3.00506  Sterimol/B3: 4.05232
  Sterimol/B4: 6.94252  Sterimol/L: 12.5459 
 
 Surface and Volume Properties
  Accessible surface: 464.773  Positive charged surface: 298.024  Negative charged surface: 166.749  Volume: 227.125
  Hydrophobic surface: 264.872  Hydrophilic surface: 199.901
 
 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:


MMs00483123
BACHEM-ZINC02392266