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


NCID-ZINC05013187

 MMsINC code: MMs02428259
Type: Tautomer
Formula: C10H15NO3
SMILES:   O=C1\C(=C(/O)\C)\C(=O)NC1C(CC)C
InChI:   InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-/t5-,8+/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)=41.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.68612  SlogP: 0.932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112042  Sterimol/B1: 2.94736  Sterimol/B2: 3.0182  Sterimol/B3: 3.81934
  Sterimol/B4: 4.90637  Sterimol/L: 12.6822 
 
 Surface and Volume Properties
  Accessible surface: 391.445  Positive charged surface: 246.761  Negative charged surface: 144.684  Volume: 191.125
  Hydrophobic surface: 219.818  Hydrophilic surface: 171.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02428257
NCID-ZINC05013187