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


NCID-ZINC05013187

 MMsINC code: MMs02428258
Type: Tautomer
Formula: C10H15NO3
SMILES:   OC1=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/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8+/m1/s1

Download   format file 
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)=22.5946 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: 0.122242  Sterimol/B1: 3.09151  Sterimol/B2: 3.95049  Sterimol/B3: 3.95306
  Sterimol/B4: 4.12962  Sterimol/L: 12.6367 
 
 Surface and Volume Properties
  Accessible surface: 389.459  Positive charged surface: 247.113  Negative charged surface: 142.346  Volume: 192
  Hydrophobic surface: 223.77  Hydrophilic surface: 165.689
 
 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