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


AURORAFEINCHEMIE-ZINC04089278

 MMsINC code: MMs00468385
Type: Ionized
Formula: C10H17N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CC1)CC(C)C
InChI:   InChI=1/C10H18N2O3/c1-6(2)5-8(9(13)14)12-10(15)11-7-3-4-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/p-1/t8-/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)=9.69391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.97242  SlogP: -0.3874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132779  Sterimol/B1: 2.50726  Sterimol/B2: 2.55035  Sterimol/B3: 4.66008
  Sterimol/B4: 7.18785  Sterimol/L: 12.3936 
 
 Surface and Volume Properties
  Accessible surface: 449.186  Positive charged surface: 288.212  Negative charged surface: 160.974  Volume: 211.625
  Hydrophobic surface: 239.05  Hydrophilic surface: 210.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00468384
AURORAFEINCHEMIE-ZINC04089278