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


PUBCHEM-ZINC04202557

 MMsINC code: MMs03098879
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCC1C(O)=O
InChI:   InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m0/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)=14.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.84325  SlogP: 2.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083047  Sterimol/B1: 2.08475  Sterimol/B2: 4.71794  Sterimol/B3: 4.80916
  Sterimol/B4: 5.10167  Sterimol/L: 13.5946 
 
 Surface and Volume Properties
  Accessible surface: 474.476  Positive charged surface: 338.175  Negative charged surface: 136.301  Volume: 240.5
  Hydrophobic surface: 306.106  Hydrophilic surface: 168.37
 
 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


MMs03098880
PUBCHEM-ZINC04202557