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


PUBCHEM-ZINC06761052

 MMsINC code: MMs03854345
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(CO)C(O)CC([NH3+])C1O
InChI:   InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6-/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)=25.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 0.97613  SlogP: -2.9426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323819  Sterimol/B1: 2.42945  Sterimol/B2: 3.25715  Sterimol/B3: 4.45997
  Sterimol/B4: 5.03497  Sterimol/L: 9.26404 
 
 Surface and Volume Properties
  Accessible surface: 332.777  Positive charged surface: 272.258  Negative charged surface: 60.5189  Volume: 148.125
  Hydrophobic surface: 152.225  Hydrophilic surface: 180.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03854344
PUBCHEM-ZINC06761052