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


ENAMINE-ZINC02647793

 MMsINC code: MMs01273353
Type: Neutral
Formula: C16H26N2O4
SMILES:   o1cccc1CNC(=O)C(NC(OC(C)(C)C)=O)C(CC)C
InChI:   InChI=1/C16H26N2O4/c1-6-11(2)13(18-15(20)22-16(3,4)5)14(19)17-10-12-8-7-9-21-12/h7-9,11,13H,6,10H2,1-5H3,(H,17,19)(H,18,20)/t11-,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)=58.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -3.75957  SlogP: 3.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914092  Sterimol/B1: 2.40711  Sterimol/B2: 2.69886  Sterimol/B3: 5.35314
  Sterimol/B4: 6.75817  Sterimol/L: 17.2391 
 
 Surface and Volume Properties
  Accessible surface: 581.065  Positive charged surface: 371.794  Negative charged surface: 209.27  Volume: 312.875
  Hydrophobic surface: 421.471  Hydrophilic surface: 159.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.