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


CHEMBRIDGE-ZINC01156101

 MMsINC code: MMs00674205
Type: Neutral
Formula: C22H18N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C22H18N2O3/c1-14-22(21(24-23-14)19-11-10-17(25)13-20(19)26)27-18-9-5-8-16(12-18)15-6-3-2-4-7-15/h2-13,25-26H,1H3,(H,23,24)

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)=121.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.01468  SlogP: 5.25562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111357  Sterimol/B1: 2.29938  Sterimol/B2: 3.35121  Sterimol/B3: 5.51798
  Sterimol/B4: 10.7597  Sterimol/L: 16.0508 
 
 Surface and Volume Properties
  Accessible surface: 615.271  Positive charged surface: 347.513  Negative charged surface: 257.02  Volume: 343.5
  Hydrophobic surface: 465.794  Hydrophilic surface: 149.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.