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


PUBCHEM-ZINC06266201

 MMsINC code: MMs03647547
Type: Neutral
Formula: C16H26N2O5
SMILES:   O1C(CNC(=O)C(C\C=C/CCC1=O)CC(=O)NC(CO)C)C
InChI:   InChI=1/C16H26N2O5/c1-11(10-19)18-14(20)8-13-6-4-3-5-7-15(21)23-12(2)9-17-16(13)22/h3-4,11-13,19H,5-10H2,1-2H3,(H,17,22)(H,18,20)/b4-3-/t11-,12+,13-/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)=144.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.393 g/mol  logS: -0.73455  SlogP: 0.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696805  Sterimol/B1: 2.59624  Sterimol/B2: 3.52465  Sterimol/B3: 4.38436
  Sterimol/B4: 6.31015  Sterimol/L: 15.5036 
 
 Surface and Volume Properties
  Accessible surface: 545.83  Positive charged surface: 419.944  Negative charged surface: 125.886  Volume: 312.25
  Hydrophobic surface: 361.522  Hydrophilic surface: 184.308
 
 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.