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


PUBCHEM-ZINC06778902

 MMsINC code: MMs03858932
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)N(CCC)CCC)C(C)C
InChI:   InChI=1/C12H24N2O3/c1-5-7-14(8-6-2)12(17)13-10(9(3)4)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)/t10-/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)=13.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -1.28289  SlogP: 1.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925212  Sterimol/B1: 2.35867  Sterimol/B2: 3.26605  Sterimol/B3: 3.30437
  Sterimol/B4: 8.18476  Sterimol/L: 13.6721 
 
 Surface and Volume Properties
  Accessible surface: 503.782  Positive charged surface: 352.85  Negative charged surface: 150.932  Volume: 256.75
  Hydrophobic surface: 321.714  Hydrophilic surface: 182.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03858933
PUBCHEM-ZINC06778902