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


AURORAFEINCHEMIE-ZINC04023849

 MMsINC code: MMs00460951
Type: Neutral
Formula: C16H32N2O3
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(N)CC(C)C)CC(C)C
InChI:   InChI=1/C16H32N2O3/c1-10(2)8-12(17)14(19)18-13(9-11(3)4)15(20)21-16(5,6)7/h10-13H,8-9,17H2,1-7H3,(H,18,19)/t12-,13-/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)=88.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.443 g/mol  logS: -3.96311  SlogP: 2.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106  Sterimol/B1: 2.08065  Sterimol/B2: 3.65357  Sterimol/B3: 4.89711
  Sterimol/B4: 8.12357  Sterimol/L: 15.1761 
 
 Surface and Volume Properties
  Accessible surface: 603.356  Positive charged surface: 439.414  Negative charged surface: 163.942  Volume: 326
  Hydrophobic surface: 390.294  Hydrophilic surface: 213.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00460952
AURORAFEINCHEMIE-ZINC04023849