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


ASINEX-ZINC04853380

 MMsINC code: MMs00382927
Type: Tautomer
Formula: C18H23NO3
SMILES:   O=C1C(C(=O)C)C(N(CCCCCC)C1=O)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,15-16H,3-5,9,12H2,1-2H3/t15-,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)=55.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -4.07504  SlogP: 3.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10982  Sterimol/B1: 3.1693  Sterimol/B2: 4.43891  Sterimol/B3: 4.76512
  Sterimol/B4: 6.17924  Sterimol/L: 15.3704 
 
 Surface and Volume Properties
  Accessible surface: 542.838  Positive charged surface: 359.777  Negative charged surface: 183.061  Volume: 304.625
  Hydrophobic surface: 413.974  Hydrophilic surface: 128.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00382925
ASINEX-ZINC04853380