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


CHEMDIV-ZINC04115733

 MMsINC code: MMs00927564
Type: Neutral
Formula: C17H21NO3
SMILES:   OC=1CC(C\C(=N/CCO)\C=1C(=O)c1ccccc1)(C)C
InChI:   InChI=1/C17H21NO3/c1-17(2)10-13(18-8-9-19)15(14(20)11-17)16(21)12-6-4-3-5-7-12/h3-7,19-20H,8-11H2,1-2H3/b18-13+

Download   format file 
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)=95.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.24775  SlogP: 2.9347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199215  Sterimol/B1: 3.04487  Sterimol/B2: 4.58856  Sterimol/B3: 5.40599
  Sterimol/B4: 6.42836  Sterimol/L: 13.4932 
 
 Surface and Volume Properties
  Accessible surface: 521.131  Positive charged surface: 333.629  Negative charged surface: 187.501  Volume: 288.75
  Hydrophobic surface: 372.293  Hydrophilic surface: 148.838
 
 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: no related molecules available.