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


PUBCHEM-ZINC02564716

 MMsINC code: MMs02901706
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CNCC(O)=O
InChI:   InChI=1/C12H22N2O4/c1-12(2,3)18-11(17)14-6-4-5-9(14)7-13-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16)/t9-/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)=74.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.03073  SlogP: 1.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143968  Sterimol/B1: 2.38801  Sterimol/B2: 4.85145  Sterimol/B3: 5.87325
  Sterimol/B4: 6.74487  Sterimol/L: 11.9314 
 
 Surface and Volume Properties
  Accessible surface: 493.255  Positive charged surface: 378.293  Negative charged surface: 114.962  Volume: 254.375
  Hydrophobic surface: 332.967  Hydrophilic surface: 160.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.