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


PUBCHEM-ZINC05816792

 MMsINC code: MMs03395885
Type: Neutral
Formula: C18H14N2O4
SMILES:   O1C2=CC(=O)C=CC2=CC(/C(=N/NC(=O)c2ccccc2)/C)=C1O
InChI:   InChI=1/C18H14N2O4/c1-11(19-20-17(22)12-5-3-2-4-6-12)15-9-13-7-8-14(21)10-16(13)24-18(15)23/h2-10,23H,1H3,(H,20,22)/b19-11-

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)=115.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -4.88456  SlogP: 2.5413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13484  Sterimol/B1: 2.33444  Sterimol/B2: 3.54831  Sterimol/B3: 5.09093
  Sterimol/B4: 9.73718  Sterimol/L: 14.2471 
 
 Surface and Volume Properties
  Accessible surface: 560.142  Positive charged surface: 297.828  Negative charged surface: 259.668  Volume: 295.25
  Hydrophobic surface: 408.327  Hydrophilic surface: 151.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.