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


ACROSORGANICS-ZINC01719889

 MMsINC code: MMs00011632
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC(CCC(N)C(O)=O)CN
InChI:   InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/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)=30.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.8299  SlogP: -1.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854315  Sterimol/B1: 2.54989  Sterimol/B2: 3.22501  Sterimol/B3: 3.5025
  Sterimol/B4: 3.78316  Sterimol/L: 12.0645 
 
 Surface and Volume Properties
  Accessible surface: 368.514  Positive charged surface: 274.328  Negative charged surface: 94.1865  Volume: 155.25
  Hydrophobic surface: 117.853  Hydrophilic surface: 250.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00011633
ACROSORGANICS-ZINC01719889