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


BACHEM-ZINC04899807

 MMsINC code: MMs00485361
Type: Ionized
Formula: C14H27N2O3+
SMILES:   O(C(=O)C1N(CCC1)C(=O)C([NH3+])C(C)C)C(C)(C)C
InChI:   InChI=1/C14H26N2O3/c1-9(2)11(15)12(17)16-8-6-7-10(16)13(18)19-14(3,4)5/h9-11H,6-8,15H2,1-5H3/p+1/t10-,11-/m0/s1

Download   format file 
Drug Similarity  |  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)=51.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.381 g/mol  logS: -1.99702  SlogP: 0.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140071  Sterimol/B1: 2.54598  Sterimol/B2: 3.72426  Sterimol/B3: 5.07838
  Sterimol/B4: 6.32397  Sterimol/L: 13.9103 
 
 Surface and Volume Properties
  Accessible surface: 526.864  Positive charged surface: 403.54  Negative charged surface: 123.325  Volume: 286.125
  Hydrophobic surface: 361.856  Hydrophilic surface: 165.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00485360
BACHEM-ZINC04899807