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


AURORAFEINCHEMIE-ZINC04026874

 MMsINC code: MMs00461931
Type: Neutral
Formula: C15H24N2O8
SMILES:   O(C(=O)C(NC(=O)CC(NC(=O)C)C(O)=O)CCC(OCC)=O)CC
InChI:   InChI=1/C15H24N2O8/c1-4-24-13(20)7-6-10(15(23)25-5-2)17-12(19)8-11(14(21)22)16-9(3)18/h10-11H,4-8H2,1-3H3,(H,16,18)(H,17,19)(H,21,22)/t10-,11-/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)=40.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.363 g/mol  logS: -1.37525  SlogP: -0.643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146961  Sterimol/B1: 2.13896  Sterimol/B2: 4.83014  Sterimol/B3: 5.01295
  Sterimol/B4: 12.5328  Sterimol/L: 15.5519 
 
 Surface and Volume Properties
  Accessible surface: 679.344  Positive charged surface: 458.879  Negative charged surface: 220.465  Volume: 329.375
  Hydrophobic surface: 405.365  Hydrophilic surface: 273.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00461932
AURORAFEINCHEMIE-ZINC04026874