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


ALFAAESAR-ZINC01576248

 MMsINC code: MMs00021338
Type: Neutral
Formula: C11H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8+/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)=31.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -2.06337  SlogP: 2.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116319  Sterimol/B1: 2.54038  Sterimol/B2: 3.06468  Sterimol/B3: 3.89711
  Sterimol/B4: 7.29847  Sterimol/L: 12.9945 
 
 Surface and Volume Properties
  Accessible surface: 472.265  Positive charged surface: 317.732  Negative charged surface: 154.533  Volume: 232.75
  Hydrophobic surface: 273.59  Hydrophilic surface: 198.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00021339
ALFAAESAR-ZINC01576248