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


PUBCHEM-ZINC07009259

 MMsINC code: MMs03909636
Type: Ionized
Formula: C14H16NO3-
SMILES:   O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)[O-])C
InChI:   InChI=1/C14H17NO3/c1-9(2)12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-9H,1-3H3,(H,15,16)(H,17,18)/p-1/b13-8-

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)=59.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.286 g/mol  logS: -3.87039  SlogP: 1.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934243  Sterimol/B1: 3.1375  Sterimol/B2: 3.15804  Sterimol/B3: 4.26274
  Sterimol/B4: 6.0187  Sterimol/L: 13.9662 
 
 Surface and Volume Properties
  Accessible surface: 500.668  Positive charged surface: 285.517  Negative charged surface: 215.151  Volume: 246.5
  Hydrophobic surface: 340.018  Hydrophilic surface: 160.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03909635
PUBCHEM-ZINC07009259