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


PUBCHEM-ZINC06175420

 MMsINC code: MMs03581553
Type: Neutral
Formula: C19H30N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C
InChI:   InChI=1/C19H30N2O5/c1-14(12-22)20-17(23)11-15-7-4-2-3-5-9-18(24)26-13-16-8-6-10-21(16)19(15)25/h2,4,14-16,22H,3,5-13H2,1H3,(H,20,23)/b4-2+/t14-,15-,16-/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)=141.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -1.36895  SlogP: 1.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129527  Sterimol/B1: 4.04848  Sterimol/B2: 4.2944  Sterimol/B3: 4.63957
  Sterimol/B4: 7.76501  Sterimol/L: 14.97 
 
 Surface and Volume Properties
  Accessible surface: 614.673  Positive charged surface: 469.203  Negative charged surface: 145.471  Volume: 355
  Hydrophobic surface: 459.875  Hydrophilic surface: 154.798
 
 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.