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


PUBCHEM-ZINC05733344

 MMsINC code: MMs03364255
Type: Neutral
Formula: C21H38N2O7
SMILES:   OC1CCN(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C1C(O)CC(OC(C)(C)C)=O
InChI:   InChI=1/C21H38N2O7/c1-12(2)16(22-19(28)30-21(6,7)8)18(27)23-10-9-13(24)17(23)14(25)11-15(26)29-20(3,4)5/h12-14,16-17,24-25H,9-11H2,1-8H3,(H,22,28)/t13-,14+,16-,17+/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)=140.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.542 g/mol  logS: -2.83614  SlogP: 1.5902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142088  Sterimol/B1: 2.70848  Sterimol/B2: 5.46039  Sterimol/B3: 5.67426
  Sterimol/B4: 7.82692  Sterimol/L: 15.758 
 
 Surface and Volume Properties
  Accessible surface: 719.563  Positive charged surface: 520.726  Negative charged surface: 198.837  Volume: 418.75
  Hydrophobic surface: 468.112  Hydrophilic surface: 251.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.