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


AURORAFEINCHEMIE-ZINC05428675

 MMsINC code: MMs00475315
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C(NC(=O)NC1CC1)C(C)C
InChI:   InChI=1/C9H16N2O3/c1-5(2)7(8(12)13)11-9(14)10-6-3-4-6/h5-7H,3-4H2,1-2H3,(H,12,13)(H2,10,11,14)/t7-/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)=16.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.8833  SlogP: 0.5572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103065  Sterimol/B1: 2.4692  Sterimol/B2: 2.56594  Sterimol/B3: 4.15478
  Sterimol/B4: 5.19671  Sterimol/L: 12.4762 
 
 Surface and Volume Properties
  Accessible surface: 421.464  Positive charged surface: 282.03  Negative charged surface: 139.434  Volume: 198.625
  Hydrophobic surface: 206.523  Hydrophilic surface: 214.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00475316
AURORAFEINCHEMIE-ZINC05428675