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


BACHEM-ZINC04899683

 MMsINC code: MMs00485197
Type: Neutral
Formula: C8H17NO3
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)/t5-,6-/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)=52.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.72922  SlogP: 0.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217474  Sterimol/B1: 2.01492  Sterimol/B2: 2.81317  Sterimol/B3: 3.64988
  Sterimol/B4: 6.7337  Sterimol/L: 10.3995 
 
 Surface and Volume Properties
  Accessible surface: 369.144  Positive charged surface: 251.141  Negative charged surface: 118.004  Volume: 179.375
  Hydrophobic surface: 172.458  Hydrophilic surface: 196.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00485198
BACHEM-ZINC04899683