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


TYGER-ZINC02528573

 MMsINC code: MMs03950279
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1CC(NC1C)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-3-4(6(9)10)2-5(8-3)7(11)12/h3-5,8H,2H2,1H3,(H,9,10)(H,11,12)/t3-,4-,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)=28.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.21654  SlogP: -0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163141  Sterimol/B1: 2.57349  Sterimol/B2: 2.74599  Sterimol/B3: 3.63037
  Sterimol/B4: 4.81034  Sterimol/L: 10.888 
 
 Surface and Volume Properties
  Accessible surface: 349.066  Positive charged surface: 229.145  Negative charged surface: 119.922  Volume: 152.875
  Hydrophobic surface: 131.091  Hydrophilic surface: 217.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs03950280
TYGER-ZINC02528573