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


PUBCHEM-ZINC03165972

 MMsINC code: MMs03004225
Type: Neutral
Formula: C13H24N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C13H24N2O5/c1-8(2)6-9(11(18)14-7-10(16)17)15-12(19)20-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)/t9-/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)=54.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.344 g/mol  logS: -2.54939  SlogP: 1.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837113  Sterimol/B1: 2.17633  Sterimol/B2: 3.03091  Sterimol/B3: 3.62871
  Sterimol/B4: 7.55372  Sterimol/L: 16.2884 
 
 Surface and Volume Properties
  Accessible surface: 538.442  Positive charged surface: 362.234  Negative charged surface: 176.208  Volume: 279.625
  Hydrophobic surface: 283.072  Hydrophilic surface: 255.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03004226
PUBCHEM-ZINC03165972