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


IBS-ZINC05450973

 MMsINC code: MMs01947724
Type: Neutral
Formula: C17H15NO4
SMILES:   o1ncc(c1-c1ccc(OC)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C17H15NO4/c1-20-12-5-3-11(4-6-12)15-10-18-22-17(15)14-8-7-13(21-2)9-16(14)19/h3-10,19H,1-2H3

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)=101.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -4.5916  SlogP: 3.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13947  Sterimol/B1: 2.66809  Sterimol/B2: 2.7802  Sterimol/B3: 4.39298
  Sterimol/B4: 9.15709  Sterimol/L: 12.2832 
 
 Surface and Volume Properties
  Accessible surface: 525.186  Positive charged surface: 367.075  Negative charged surface: 158.111  Volume: 280.375
  Hydrophobic surface: 433.629  Hydrophilic surface: 91.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.