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


PUBCHEM-ZINC00901338

 MMsINC code: MMs02742265
Type: Neutral
Formula: C7H17N2O2+
SMILES:   OC(CC(=O)N)C[N+](C)(C)C
InChI:   InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/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)=51.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.68401  SlogP: -1.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161874  Sterimol/B1: 1.969  Sterimol/B2: 3.39979  Sterimol/B3: 3.45791
  Sterimol/B4: 4.5684  Sterimol/L: 11.7533 
 
 Surface and Volume Properties
  Accessible surface: 358.808  Positive charged surface: 309.472  Negative charged surface: 49.3358  Volume: 168.625
  Hydrophobic surface: 175.607  Hydrophilic surface: 183.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.