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


ALFAAESAR-ZINC05226883

 MMsINC code: MMs00025626
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5+,6-/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)=45.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202652  Sterimol/B1: 3.07474  Sterimol/B2: 3.51002  Sterimol/B3: 3.65168
  Sterimol/B4: 4.52937  Sterimol/L: 10.012 
 
 Surface and Volume Properties
  Accessible surface: 345.369  Positive charged surface: 268.244  Negative charged surface: 77.1248  Volume: 156.125
  Hydrophobic surface: 115.134  Hydrophilic surface: 230.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00025625
ALFAAESAR-ZINC05226883