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


PUBCHEM-ZINC05631441

 MMsINC code: MMs03329375
Type: Neutral
Formula: C13H15NO3
SMILES:   OC(=O)CCc1ccc(NC(=O)C(C)=C)cc1
InChI:   InChI=1/C13H15NO3/c1-9(2)13(17)14-11-6-3-10(4-7-11)5-8-12(15)16/h3-4,6-7H,1,5,8H2,2H3,(H,14,17)(H,15,16)

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)=41.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.01294  SlogP: 2.21837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327909  Sterimol/B1: 2.58188  Sterimol/B2: 2.76673  Sterimol/B3: 3.50792
  Sterimol/B4: 4.8017  Sterimol/L: 16.6264 
 
 Surface and Volume Properties
  Accessible surface: 473.017  Positive charged surface: 276.08  Negative charged surface: 196.938  Volume: 229.25
  Hydrophobic surface: 302.096  Hydrophilic surface: 170.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03329376
PUBCHEM-ZINC05631441