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


BACHEM-ZINC02555097

 MMsINC code: MMs00483656
Type: Neutral
Formula: C7H13NO4
SMILES:   O(C(=O)C(NC(=O)C)C(O)C)C
InChI:   InChI=1/C7H13NO4/c1-4(9)6(7(11)12-3)8-5(2)10/h4,6,9H,1-3H3,(H,8,10)/t4-,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)=40.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.30331  SlogP: -0.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778458  Sterimol/B1: 2.42348  Sterimol/B2: 3.01988  Sterimol/B3: 3.02287
  Sterimol/B4: 5.8617  Sterimol/L: 11.7811 
 
 Surface and Volume Properties
  Accessible surface: 374.315  Positive charged surface: 262.927  Negative charged surface: 111.388  Volume: 165
  Hydrophobic surface: 246.461  Hydrophilic surface: 127.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.