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


PUBCHEM-ZINC06824247

 MMsINC code: MMs03868707
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1cc(OC)ccc1C(NC(=O)C)C
InChI:   InChI=1/C12H17NO3/c1-8(13-9(2)14)11-6-5-10(15-3)7-12(11)16-4/h5-8H,1-4H3,(H,13,14)/t8-/m1/s1

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)=51.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.96634  SlogP: 1.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942999  Sterimol/B1: 2.19465  Sterimol/B2: 4.75062  Sterimol/B3: 4.99649
  Sterimol/B4: 5.51407  Sterimol/L: 13.6273 
 
 Surface and Volume Properties
  Accessible surface: 465.534  Positive charged surface: 340.458  Negative charged surface: 125.076  Volume: 225.625
  Hydrophobic surface: 388.669  Hydrophilic surface: 76.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.