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


PUBCHEM-ZINC05159548

 MMsINC code: MMs03215362
Type: Ionized
Formula: C14H24N3O4+
SMILES:   OCc1c[nH+]c(C)c([O-])c1C[NH2+]CCCCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C14H23N3O4/c1-9-13(19)11(10(8-18)6-17-9)7-16-5-3-2-4-12(15)14(20)21/h6,12,16,18-19H,2-5,7-8,15H2,1H3,(H,20,21)/p+1/t12-/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)=2.89979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -0.32994  SlogP: -2.42788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216182  Sterimol/B1: 1.969  Sterimol/B2: 2.87391  Sterimol/B3: 3.03483
  Sterimol/B4: 8.34719  Sterimol/L: 17.4754 
 
 Surface and Volume Properties
  Accessible surface: 574.764  Positive charged surface: 429.884  Negative charged surface: 144.88  Volume: 289.875
  Hydrophobic surface: 294.507  Hydrophilic surface: 280.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 3
  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:  
   
Parent related molecule:


MMs03215361
PUBCHEM-ZINC05159548