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


PUBCHEM-ZINC05650673

 MMsINC code: MMs03336988
Type: Neutral
Formula: C17H30N2O5
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(OCC)=O
InChI:   InChI=1/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/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)=47.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.436 g/mol  logS: -4.08138  SlogP: 1.0101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674781  Sterimol/B1: 2.20335  Sterimol/B2: 3.67691  Sterimol/B3: 4.1471
  Sterimol/B4: 9.52483  Sterimol/L: 17.2283 
 
 Surface and Volume Properties
  Accessible surface: 677.066  Positive charged surface: 469.315  Negative charged surface: 207.752  Volume: 347
  Hydrophobic surface: 442.263  Hydrophilic surface: 234.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.