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


BACHEM-ZINC04899587

 MMsINC code: MMs00485069
Type: Ionized
Formula: C8H16NO3-
SMILES:   O(C(C)(C)C)C(C(N)C(=O)[O-])C
InChI:   InChI=1/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/p-1/t5-,6-/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)=55.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.22 g/mol  logS: -0.98967  SlogP: -0.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217269  Sterimol/B1: 2.06108  Sterimol/B2: 3.1442  Sterimol/B3: 3.29112
  Sterimol/B4: 6.45282  Sterimol/L: 10.4333 
 
 Surface and Volume Properties
  Accessible surface: 369.325  Positive charged surface: 235.884  Negative charged surface: 133.441  Volume: 179.125
  Hydrophobic surface: 186.744  Hydrophilic surface: 182.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00485068
BACHEM-ZINC04899587