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


PUBCHEM-ZINC04202978

 MMsINC code: MMs03099265
Type: Ionized
Formula: C15H33N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCCCC[NH3+]
InChI:   InChI=1/C15H32N2O2/c1-15(2,3)19-14(18)17-13-11-9-7-5-4-6-8-10-12-16/h4-13,16H2,1-3H3,(H,17,18)/p+1

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)=-10.1741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.441 g/mol  logS: -3.35649  SlogP: 2.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186977  Sterimol/B1: 2.39503  Sterimol/B2: 2.80607  Sterimol/B3: 4.25793
  Sterimol/B4: 4.90058  Sterimol/L: 22.7965 
 
 Surface and Volume Properties
  Accessible surface: 656.15  Positive charged surface: 553.745  Negative charged surface: 102.405  Volume: 315.125
  Hydrophobic surface: 474.581  Hydrophilic surface: 181.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03099264
PUBCHEM-ZINC04202978