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


ASINEX-ZINC00297066

 MMsINC code: MMs00112461
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C(C(C)c1ccccc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C18H19NO3/c1-13(14-8-4-2-5-9-14)16(18(21)22)12-17(20)19-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)/t13-,16+/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)=81.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.5658  SlogP: 3.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806426  Sterimol/B1: 2.15987  Sterimol/B2: 2.37153  Sterimol/B3: 5.03995
  Sterimol/B4: 6.03698  Sterimol/L: 16.5693 
 
 Surface and Volume Properties
  Accessible surface: 552.392  Positive charged surface: 339.402  Negative charged surface: 212.99  Volume: 293.125
  Hydrophobic surface: 439.537  Hydrophilic surface: 112.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00112462
ASINEX-ZINC00297066