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


OTAVA-ZINC01094820

 MMsINC code: MMs02558989
Type: Neutral
Formula: C18H20N2O4
SMILES:   o1nc(C)c(COc2ccc(OCc3c(noc3C)C)cc2)c1C
InChI:   InChI=1/C18H20N2O4/c1-11-17(13(3)23-19-11)9-21-15-5-7-16(8-6-15)22-10-18-12(2)20-24-14(18)4/h5-8H,9-10H2,1-4H3

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)=87.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.5677  SlogP: 4.58708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481148  Sterimol/B1: 2.08335  Sterimol/B2: 2.61125  Sterimol/B3: 4.63241
  Sterimol/B4: 7.16256  Sterimol/L: 17.7947 
 
 Surface and Volume Properties
  Accessible surface: 614.032  Positive charged surface: 339.279  Negative charged surface: 274.753  Volume: 316.75
  Hydrophobic surface: 544.192  Hydrophilic surface: 69.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.