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


IBS-ZINC00080999

 MMsINC code: MMs01729552
Type: Neutral
Formula: C18H16N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OC)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H16N2O5/c1-23-13-7-8-14(15(21)9-13)17-16(10-19-20-17)25-12-5-3-11(4-6-12)18(22)24-2/h3-10,21H,1-2H3,(H,19,20)

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)=104.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.335 g/mol  logS: -4.06897  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380836  Sterimol/B1: 2.04823  Sterimol/B2: 3.37011  Sterimol/B3: 3.65858
  Sterimol/B4: 8.92462  Sterimol/L: 17.9515 
 
 Surface and Volume Properties
  Accessible surface: 597.889  Positive charged surface: 412.983  Negative charged surface: 184.907  Volume: 311
  Hydrophobic surface: 426.988  Hydrophilic surface: 170.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.