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


APOLLO-ZINC02539323

 MMsINC code: MMs00053039
Type: Neutral
Formula: C6H15NO2
SMILES:   O(C(OC)CN(C)C)C
InChI:   InChI=1/C6H15NO2/c1-7(2)5-6(8-3)9-4/h6H,5H2,1-4H3

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)=52.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.34556  SlogP: 0.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150524  Sterimol/B1: 2.31733  Sterimol/B2: 2.69894  Sterimol/B3: 3.76269
  Sterimol/B4: 5.06871  Sterimol/L: 9.39196 
 
 Surface and Volume Properties
  Accessible surface: 341.09  Positive charged surface: 332.513  Negative charged surface: 8.57623  Volume: 147.875
  Hydrophobic surface: 331.418  Hydrophilic surface: 9.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00053040
APOLLO-ZINC02539323