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


NCID-ZINC01582592

 MMsINC code: MMs02239630
Type: Neutral
Formula: C11H19NO3
SMILES:   O(C(=O)C(NC(=O)C)CC(C(C)=C)C)C
InChI:   InChI=1/C11H19NO3/c1-7(2)8(3)6-10(11(14)15-5)12-9(4)13/h8,10H,1,6H2,2-5H3,(H,12,13)/t8-,10-/m0/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)=55.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -2.23108  SlogP: 1.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197956  Sterimol/B1: 2.14232  Sterimol/B2: 4.27503  Sterimol/B3: 5.13855
  Sterimol/B4: 6.29863  Sterimol/L: 11.8237 
 
 Surface and Volume Properties
  Accessible surface: 456.666  Positive charged surface: 317.848  Negative charged surface: 138.817  Volume: 223
  Hydrophobic surface: 337.356  Hydrophilic surface: 119.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.