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


AURORAFEINCHEMIE-ZINC06780197

 MMsINC code: MMs00481933
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)NC1CC[NH2+]CC1C
InChI:   InChI=1/C11H22N2O2/c1-8-7-12-6-5-9(8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)/p+1/t8-,9+/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)=-2.57179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.31826  SlogP: 0.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135868  Sterimol/B1: 2.06272  Sterimol/B2: 3.33191  Sterimol/B3: 3.94387
  Sterimol/B4: 6.84596  Sterimol/L: 12.1892 
 
 Surface and Volume Properties
  Accessible surface: 465.852  Positive charged surface: 377.089  Negative charged surface: 88.7629  Volume: 235.125
  Hydrophobic surface: 317.18  Hydrophilic surface: 148.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00481932
AURORAFEINCHEMIE-ZINC06780197