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


PUBCHEM-ZINC06562367

 MMsINC code: MMs03796330
Type: Neutral
Formula: C23H36N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C/CCCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C23H36N2O5/c26-17-23(12-6-7-13-23)24-20(27)15-18-9-4-2-1-3-5-11-21(28)30-16-19-10-8-14-25(19)22(18)29/h2,4,18-19,26H,1,3,5-17H2,(H,24,27)/b4-2-/t18-,19-/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)=98.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.55 g/mol  logS: -2.51288  SlogP: 2.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117768  Sterimol/B1: 2.36841  Sterimol/B2: 3.31205  Sterimol/B3: 5.01892
  Sterimol/B4: 10.0148  Sterimol/L: 15.9144 
 
 Surface and Volume Properties
  Accessible surface: 647.424  Positive charged surface: 483.077  Negative charged surface: 164.347  Volume: 419.75
  Hydrophobic surface: 524.489  Hydrophilic surface: 122.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.