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


ACROSORGANICS-ZINC02510087

 MMsINC code: MMs00013729
Type: Ionized
Formula: C6H15NO4
SMILES:   OCC([NH2+]CCO)(C[O-])CO
InChI:   InChI=1/C6H14NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-10H,1-5H2/q-1/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)=26.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.189 g/mol  logS: 1.40555  SlogP: -3.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238298  Sterimol/B1: 3.32624  Sterimol/B2: 3.79341  Sterimol/B3: 3.80073
  Sterimol/B4: 4.92345  Sterimol/L: 10.2969 
 
 Surface and Volume Properties
  Accessible surface: 350.679  Positive charged surface: 264.012  Negative charged surface: 86.6667  Volume: 156.375
  Hydrophobic surface: 165.464  Hydrophilic surface: 185.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  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:


MMs00013728
ACROSORGANICS-ZINC02510087