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


ASINEX-ZINC03327262

 MMsINC code: MMs00288558
Type: Neutral
Formula: C12H15NO3
SMILES:   O=C1CC(Cc2[nH]c(C(O)=O)c(c12)C)(C)C
InChI:   InChI=1/C12H15NO3/c1-6-9-7(13-10(6)11(15)16)4-12(2,3)5-8(9)14/h13H,4-5H2,1-3H3,(H,15,16)

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)=37.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.86672  SlogP: 2.17639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101183  Sterimol/B1: 2.55496  Sterimol/B2: 3.29966  Sterimol/B3: 3.53148
  Sterimol/B4: 5.9954  Sterimol/L: 12.2316 
 
 Surface and Volume Properties
  Accessible surface: 413.038  Positive charged surface: 265.429  Negative charged surface: 147.609  Volume: 211.625
  Hydrophobic surface: 222.465  Hydrophilic surface: 190.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00288559
ASINEX-ZINC03327262