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


PUBCHEM-ZINC00194161

 MMsINC code: MMs02638189
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C(Nc1cc(ccc1C)C)CC(=O)c1ccccc1
InChI:   InChI=1/C18H19NO3/c1-12-8-9-13(2)15(10-12)19-16(18(21)22)11-17(20)14-6-4-3-5-7-14/h3-10,16,19H,11H2,1-2H3,(H,21,22)/t16-/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)=89.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.79274  SlogP: 3.44154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137552  Sterimol/B1: 2.12998  Sterimol/B2: 4.8855  Sterimol/B3: 5.41342
  Sterimol/B4: 6.05006  Sterimol/L: 15.5568 
 
 Surface and Volume Properties
  Accessible surface: 560.417  Positive charged surface: 320.266  Negative charged surface: 240.15  Volume: 299.125
  Hydrophobic surface: 453.173  Hydrophilic surface: 107.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02638190
PUBCHEM-ZINC00194161