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


ALFAAESAR-ZINC03643660

 MMsINC code: MMs00024265
Type: Ionized
Formula: C6H13NO5
SMILES:   OC(C([O-])C[NH3+])C(O)C(O)C=O
InChI:   InChI=1/C6H12NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h2-6,10-12H,1,7H2/q-1/p+1/t3-,4+,5-,6-/m1/s1

Download   format file 
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)=5.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.44858  SlogP: -3.691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977469  Sterimol/B1: 2.80928  Sterimol/B2: 2.95313  Sterimol/B3: 3.18361
  Sterimol/B4: 4.24444  Sterimol/L: 12.1271 
 
 Surface and Volume Properties
  Accessible surface: 356.757  Positive charged surface: 252.863  Negative charged surface: 103.894  Volume: 154.875
  Hydrophobic surface: 111.691  Hydrophilic surface: 245.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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:


MMs00024264
ALFAAESAR-ZINC03643660