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


NCID-ZINC01721476

 MMsINC code: MMs02346225
Type: Neutral
Formula: C20H22N2O8
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(OC(=O)C)C(NC(=O)C)C3)c(c2C1=O)COC(=O
)C
InChI:   InChI=1/C20H22N2O8/c1-8-17(26)16-14(18(27)19(8)28-5)12(7-29-10(3)24)15-20(30-11(4)25)13(6-22(15)16)21-9(2)23/h13,20H,6-7H2,1-5H3,(H,21,23)/t13-,20+/m0/s1

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)=80.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.402 g/mol  logS: -2.50274  SlogP: 1.6014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.311995  Sterimol/B1: 2.67773  Sterimol/B2: 5.24579  Sterimol/B3: 5.87109
  Sterimol/B4: 9.35473  Sterimol/L: 14.8784 
 
 Surface and Volume Properties
  Accessible surface: 692.276  Positive charged surface: 449.197  Negative charged surface: 243.079  Volume: 373.875
  Hydrophobic surface: 497.89  Hydrophilic surface: 194.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.