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


BACHEM-ZINC04899635

 MMsINC code: MMs00485135
Type: Ionized
Formula: C13H19N2O5-
SMILES:   O(C(C)(C)C)C(=O)NCC#CCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C13H20N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t10-/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)=-4.21408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -2.06794  SlogP: -0.840792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075728  Sterimol/B1: 2.34591  Sterimol/B2: 2.63319  Sterimol/B3: 4.42078
  Sterimol/B4: 7.43992  Sterimol/L: 15.0119 
 
 Surface and Volume Properties
  Accessible surface: 532.432  Positive charged surface: 333.059  Negative charged surface: 199.373  Volume: 273.375
  Hydrophobic surface: 301.792  Hydrophilic surface: 230.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00485134
BACHEM-ZINC04899635