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


ASINEX-ZINC00041518

 MMsINC code: MMs00062819
Type: Neutral
Formula: C14H17NO3
SMILES:   O=C1N(CC(C1)C(OC)=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3/t11-/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)=41.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.66553  SlogP: 1.77487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030811  Sterimol/B1: 2.42751  Sterimol/B2: 3.24534  Sterimol/B3: 3.50497
  Sterimol/B4: 4.96091  Sterimol/L: 17.0371 
 
 Surface and Volume Properties
  Accessible surface: 487.085  Positive charged surface: 335.987  Negative charged surface: 151.098  Volume: 246.25
  Hydrophobic surface: 394.094  Hydrophilic surface: 92.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.