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


NANOSIN-ZINC00407260

 MMsINC code: MMs02192382
Type: Neutral
Formula: C17H14N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c[nH]nc1-c1ccc(O)cc1O
InChI:   InChI=1/C17H14N2O4/c20-11-2-3-12(14(21)8-11)17-13(9-18-19-17)10-1-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,20-21H,5-6H2,(H,18,19)

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)=90.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.16818  SlogP: 2.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082641  Sterimol/B1: 2.52474  Sterimol/B2: 4.58421  Sterimol/B3: 5.80522
  Sterimol/B4: 5.83122  Sterimol/L: 13.7444 
 
 Surface and Volume Properties
  Accessible surface: 524.756  Positive charged surface: 352.428  Negative charged surface: 172.328  Volume: 278.75
  Hydrophobic surface: 331.501  Hydrophilic surface: 193.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.