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


ACROSORGANICS-ZINC01719890

 MMsINC code: MMs00011635
Type: Ionized
Formula: C6H15N2O3+
SMILES:   OC(CCC([NH3+])C(=O)[O-])C[NH3+]
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)/p+1/t4-,5+/m1/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)=19.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.197 g/mol  logS: 0.61823  SlogP: -4.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684637  Sterimol/B1: 2.6946  Sterimol/B2: 2.96726  Sterimol/B3: 3.12935
  Sterimol/B4: 4.41973  Sterimol/L: 12.2222 
 
 Surface and Volume Properties
  Accessible surface: 366.238  Positive charged surface: 283.391  Negative charged surface: 82.8469  Volume: 158.125
  Hydrophobic surface: 115.107  Hydrophilic surface: 251.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00011634
ACROSORGANICS-ZINC01719890