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


ALFAAESAR-ZINC01631425

 MMsINC code: MMs00021550
Type: Ionized
Formula: C8H19N2O2+
SMILES:   O(C(=O)C(N)CCCC[NH3+])CC
InChI:   InChI=1/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/p+1/t7-/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)=19.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -0.28956  SlogP: -0.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046587  Sterimol/B1: 2.11434  Sterimol/B2: 2.6166  Sterimol/B3: 3.01636
  Sterimol/B4: 6.84671  Sterimol/L: 13.6826 
 
 Surface and Volume Properties
  Accessible surface: 433.111  Positive charged surface: 363.352  Negative charged surface: 69.759  Volume: 190
  Hydrophobic surface: 240.49  Hydrophilic surface: 192.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00021549
ALFAAESAR-ZINC01631425