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


CHEMBRIDGE-ZINC00449285

 MMsINC code: MMs00618155
Type: Tautomer
Formula: C12H15NO3
SMILES:   O(CC)c1ccc(NC(=O)CC(=O)C)cc1
InChI:   InChI=1/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(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)=57.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.18519  SlogP: 2.0029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188302  Sterimol/B1: 2.43182  Sterimol/B2: 2.91572  Sterimol/B3: 3.32731
  Sterimol/B4: 4.39033  Sterimol/L: 16.6712 
 
 Surface and Volume Properties
  Accessible surface: 468.632  Positive charged surface: 309.337  Negative charged surface: 159.295  Volume: 219.25
  Hydrophobic surface: 362.203  Hydrophilic surface: 106.429
 
 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:  
   
Parent related molecule:


MMs00618153
CHEMBRIDGE-ZINC00449285