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


ENAMINE-ZINC03455865

 MMsINC code: MMs01453885
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C)c1cc(ccc1)C(=O)NCCC(OC)=O
InChI:   InChI=1/C12H15NO4/c1-16-10-5-3-4-9(8-10)12(15)13-7-6-11(14)17-2/h3-5,8H,6-7H2,1-2H3,(H,13,15)

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)=39.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.87148  SlogP: 0.9881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100277  Sterimol/B1: 2.37491  Sterimol/B2: 2.37653  Sterimol/B3: 3.15493
  Sterimol/B4: 4.89843  Sterimol/L: 17.9033 
 
 Surface and Volume Properties
  Accessible surface: 487.426  Positive charged surface: 347.679  Negative charged surface: 139.747  Volume: 229.125
  Hydrophobic surface: 389.638  Hydrophilic surface: 97.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.