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


MDPI-ZINC03844922

 MMsINC code: MMs02178203
Type: Neutral
Formula: C18H20N2O6
SMILES:   O=C1Nc2c(CC1C(OCC)=O)cc1CC(C(OCC)=O)C(=O)Nc1c2
InChI:   InChI=1/C18H20N2O6/c1-3-25-17(23)11-6-9-5-10-7-12(18(24)26-4-2)16(22)20-14(10)8-13(9)19-15(11)21/h5,8,11-12H,3-4,6-7H2,1-2H3,(H,19,21)(H,20,22)/t11-,12-/m1/s1

Download   format file 
Drug Similarity  |  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)=21.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.14052  SlogP: 1.03434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886252  Sterimol/B1: 3.50888  Sterimol/B2: 3.56481  Sterimol/B3: 4.39472
  Sterimol/B4: 5.55634  Sterimol/L: 18.4106 
 
 Surface and Volume Properties
  Accessible surface: 614.317  Positive charged surface: 420.325  Negative charged surface: 193.992  Volume: 323.5
  Hydrophobic surface: 387.055  Hydrophilic surface: 227.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.