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


NCID-ZINC01578417

 MMsINC code: MMs02236477
Type: Ionized
Formula: C8H18N3O3+
SMILES:   OCC(NC(=O)C([NH3+])C)CC(N)C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/p+1/t5-,6-,7+/m1/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)=31.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.25 g/mol  logS: 0.51957  SlogP: -2.9898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111797  Sterimol/B1: 2.31556  Sterimol/B2: 2.58386  Sterimol/B3: 3.64436
  Sterimol/B4: 6.4112  Sterimol/L: 11.9322 
 
 Surface and Volume Properties
  Accessible surface: 416.176  Positive charged surface: 318.746  Negative charged surface: 97.4297  Volume: 201.625
  Hydrophobic surface: 179.822  Hydrophilic surface: 236.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02236476
NCID-ZINC01578417