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


PUBCHEM-ZINC02045278

 MMsINC code: MMs02864631
Type: Neutral
Formula: C13H22N2O5
SMILES:   O(C(=O)C1(NC(=O)C(NC(=O)C)CO)CCCC1)CC
InChI:   InChI=1/C13H22N2O5/c1-3-20-12(19)13(6-4-5-7-13)15-11(18)10(8-16)14-9(2)17/h10,16H,3-8H2,1-2H3,(H,14,17)(H,15,18)/t10-/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)=73.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -1.4318  SlogP: -0.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116725  Sterimol/B1: 2.57294  Sterimol/B2: 3.37255  Sterimol/B3: 3.4273
  Sterimol/B4: 9.1894  Sterimol/L: 14.0133 
 
 Surface and Volume Properties
  Accessible surface: 522.509  Positive charged surface: 379.568  Negative charged surface: 142.941  Volume: 272
  Hydrophobic surface: 380.523  Hydrophilic surface: 141.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.