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


BACHEM-ZINC04760162

 MMsINC code: MMs00484806
Type: Ionized
Formula: C6H10NO4-
SMILES:   OC(C(NC(=O)C)C(=O)[O-])C
InChI:   InChI=1/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/p-1/t3-,5+/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)=15.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.149 g/mol  logS: -0.15143  SlogP: -2.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224451  Sterimol/B1: 2.15725  Sterimol/B2: 3.29398  Sterimol/B3: 3.32827
  Sterimol/B4: 6.31201  Sterimol/L: 9.4737 
 
 Surface and Volume Properties
  Accessible surface: 336.645  Positive charged surface: 185.534  Negative charged surface: 151.111  Volume: 143.375
  Hydrophobic surface: 161.121  Hydrophilic surface: 175.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00484805
BACHEM-ZINC04760162