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


IBS-ZINC00539825

 MMsINC code: MMs01750550
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(CC(C)=C)c1cc(O)c(cc1)-c1n[nH]cc1-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O3/c1-13(2)12-25-16-8-9-17(19(23)10-16)20-18(11-21-22-20)14-4-6-15(24-3)7-5-14/h4-11,23H,1,12H2,2-3H3,(H,21,22)

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)=101.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.89447  SlogP: 4.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092501  Sterimol/B1: 2.60462  Sterimol/B2: 4.43766  Sterimol/B3: 5.83534
  Sterimol/B4: 7.23335  Sterimol/L: 15.1927 
 
 Surface and Volume Properties
  Accessible surface: 615.28  Positive charged surface: 402.851  Negative charged surface: 212.429  Volume: 331
  Hydrophobic surface: 436.163  Hydrophilic surface: 179.117
 
 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.