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


ACROSORGANICS-ZINC01715925

 MMsINC code: MMs00011581
Type: Neutral
Formula: C7H13NO4
SMILES:   O(C(C)(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)

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)=14.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.8174  SlogP: 0.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101265  Sterimol/B1: 2.29406  Sterimol/B2: 2.37478  Sterimol/B3: 4.06398
  Sterimol/B4: 4.87445  Sterimol/L: 12.8821 
 
 Surface and Volume Properties
  Accessible surface: 381.119  Positive charged surface: 253.724  Negative charged surface: 127.395  Volume: 164.75
  Hydrophobic surface: 169.89  Hydrophilic surface: 211.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00011582
ACROSORGANICS-ZINC01715925