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


NCID-ZINC01634805

 MMsINC code: MMs02278743
Type: Neutral
Formula: C20H22N2O8
SMILES:   O(C)c1cc(COC(=O)N(C(Cc2ccccc2)C(O)=O)C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C20H22N2O8/c1-21(16(19(23)24)9-13-7-5-4-6-8-13)20(25)30-12-14-10-17(28-2)18(29-3)11-15(14)22(26)27/h4-8,10-11,16H,9,12H2,1-3H3,(H,23,24)/t16-/m0/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)=112.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.402 g/mol  logS: -4.21804  SlogP: 3.14267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13868  Sterimol/B1: 2.94964  Sterimol/B2: 4.25252  Sterimol/B3: 4.63327
  Sterimol/B4: 7.66156  Sterimol/L: 16.688 
 
 Surface and Volume Properties
  Accessible surface: 659.626  Positive charged surface: 418.035  Negative charged surface: 241.591  Volume: 372
  Hydrophobic surface: 464.219  Hydrophilic surface: 195.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02278744
NCID-ZINC01634805