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


PUBCHEM-ZINC01996178

 MMsINC code: MMs02839288
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1ccc(OC)cc1C(O)(CNC)C
InChI:   InChI=1/C12H19NO3/c1-12(14,8-13-2)10-7-9(15-3)5-6-11(10)16-4/h5-7,13-14H,8H2,1-4H3/t12-/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)=79.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124337  Sterimol/B1: 2.29814  Sterimol/B2: 3.85578  Sterimol/B3: 5.53578
  Sterimol/B4: 5.54567  Sterimol/L: 13.9995 
 
 Surface and Volume Properties
  Accessible surface: 461.481  Positive charged surface: 377.138  Negative charged surface: 84.3426  Volume: 230.625
  Hydrophobic surface: 385.509  Hydrophilic surface: 75.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02839289
PUBCHEM-ZINC01996178