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


ASINEX-ZINC00134951

 MMsINC code: MMs00080912
Type: Neutral
Formula: C18H17NO3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-2-19-15-11-7-6-10-14(15)18(22,17(19)21)12-16(20)13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3/t18-/m0/s1

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)=75.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -3.70922  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799019  Sterimol/B1: 2.24043  Sterimol/B2: 3.25551  Sterimol/B3: 4.15032
  Sterimol/B4: 8.26985  Sterimol/L: 14.5953 
 
 Surface and Volume Properties
  Accessible surface: 528.706  Positive charged surface: 305.058  Negative charged surface: 223.647  Volume: 286.25
  Hydrophobic surface: 436.42  Hydrophilic surface: 92.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.