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


PUBCHEM-ZINC06468339

 MMsINC code: MMs03749966
Type: Neutral
Formula: C17H28N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)C
InChI:   InChI=1/C17H28N2O5/c1-12(10-20)18-15(21)9-14-7-5-3-4-6-8-16(22)24-11-13(2)19-17(14)23/h3,5,12-14,20H,4,6-11H2,1-2H3,(H,18,21)(H,19,23)/b5-3+/t12-,13+,14+/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)=59.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -1.24977  SlogP: 0.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161798  Sterimol/B1: 2.2748  Sterimol/B2: 3.17628  Sterimol/B3: 5.60626
  Sterimol/B4: 9.34152  Sterimol/L: 14.7748 
 
 Surface and Volume Properties
  Accessible surface: 588.735  Positive charged surface: 429.507  Negative charged surface: 159.228  Volume: 333.625
  Hydrophobic surface: 401.115  Hydrophilic surface: 187.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.