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


CHEMBRIDGE-ZINC00065279

 MMsINC code: MMs00585543
Type: Neutral
Formula: C15H13NO3
SMILES:   Oc1c(cccc1O)\C=N\c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-9-12-3-2-4-14(18)15(12)19/h2-9,18-19H,1H3/b16-9+

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)=76.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -2.89799  SlogP: 3.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259468  Sterimol/B1: 2.60839  Sterimol/B2: 3.07279  Sterimol/B3: 3.18085
  Sterimol/B4: 4.71365  Sterimol/L: 16.3951 
 
 Surface and Volume Properties
  Accessible surface: 485.176  Positive charged surface: 284.543  Negative charged surface: 200.633  Volume: 244.5
  Hydrophobic surface: 349.314  Hydrophilic surface: 135.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.