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


OAKWOOD-ZINC04299332

 MMsINC code: MMs02552991
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)c1cc(cnc1)C#CC(O)(C)C
InChI:   InChI=1/C11H11NO3/c1-11(2,15)4-3-8-5-9(10(13)14)7-12-6-8/h5-7,15H,1-2H3,(H,13,14)

Download   format file 
Drug Similarity  |  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)=29.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.44982  SlogP: 0.902208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387876  Sterimol/B1: 3.14033  Sterimol/B2: 3.16825  Sterimol/B3: 3.47246
  Sterimol/B4: 5.04567  Sterimol/L: 13.9468 
 
 Surface and Volume Properties
  Accessible surface: 435.479  Positive charged surface: 285.454  Negative charged surface: 150.025  Volume: 199.25
  Hydrophobic surface: 235.674  Hydrophilic surface: 199.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02552992
OAKWOOD-ZINC04299332