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


AURORAFEINCHEMIE-ZINC04060955

 MMsINC code: MMs00464768
Type: Neutral
Formula: C19H31N3O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C19H31N3O6/c1-12(17(25)26)20-15(23)13-7-10-21(11-8-13)16(24)14-6-5-9-22(14)18(27)28-19(2,3)4/h12-14H,5-11H2,1-4H3,(H,20,23)(H,25,26)/t12-,14-/m0/s1

Download   format file 
Drug Similarity  |  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)=65.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -2.13901  SlogP: 1.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927668  Sterimol/B1: 2.82502  Sterimol/B2: 2.97801  Sterimol/B3: 5.67615
  Sterimol/B4: 8.14092  Sterimol/L: 18.8851 
 
 Surface and Volume Properties
  Accessible surface: 687.019  Positive charged surface: 500.051  Negative charged surface: 186.968  Volume: 381.25
  Hydrophobic surface: 462.521  Hydrophilic surface: 224.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00464769
AURORAFEINCHEMIE-ZINC04060955