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


PUBCHEM-ZINC03615368

 MMsINC code: MMs03022932
Type: Neutral
Formula: C15H16N2O4
SMILES:   O1C(CN(c2ccc(NC(=O)C)cc2)C1=O)COCC#C
InChI:   InChI=1/C15H16N2O4/c1-3-8-20-10-14-9-17(15(19)21-14)13-6-4-12(5-7-13)16-11(2)18/h1,4-7,14H,8-10H2,2H3,(H,16,18)/t14-/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)=69.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.97738  SlogP: 1.62001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337578  Sterimol/B1: 2.58987  Sterimol/B2: 3.74448  Sterimol/B3: 4.16465
  Sterimol/B4: 4.21599  Sterimol/L: 19.8733 
 
 Surface and Volume Properties
  Accessible surface: 548.129  Positive charged surface: 320.824  Negative charged surface: 227.305  Volume: 274.875
  Hydrophobic surface: 401.903  Hydrophilic surface: 146.226
 
 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.