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


PUBCHEM-ZINC02018188

 MMsINC code: MMs02853888
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC1N
InChI:   InChI=1/C12H17NO3/c1-14-10-4-7(8-6-9(8)13)5-11(15-2)12(10)16-3/h4-5,8-9H,6,13H2,1-3H3/t8-,9+/m0/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)=81.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.48758  SlogP: 1.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676253  Sterimol/B1: 2.19006  Sterimol/B2: 2.63594  Sterimol/B3: 3.32783
  Sterimol/B4: 9.4511  Sterimol/L: 13.0022 
 
 Surface and Volume Properties
  Accessible surface: 460.327  Positive charged surface: 380.941  Negative charged surface: 79.3866  Volume: 226.5
  Hydrophobic surface: 356.381  Hydrophilic surface: 103.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs02853889
PUBCHEM-ZINC02018188