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


NCID-ZINC05538898

 MMsINC code: MMs02471026
Type: Neutral
Formula: C21H21ClN2O5
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(O)cc2
InChI:   InChI=1/C21H21ClN2O5/c1-27-17-7-11-6-15(23-18(11)20(29-3)19(17)28-2)21(26)24-10-12(9-22)14-5-4-13(25)8-16(14)24/h4-8,12,23,25H,9-10H2,1-3H3/t12-/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)=126.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.861 g/mol  logS: -4.3046  SlogP: 3.8821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322688  Sterimol/B1: 2.1072  Sterimol/B2: 3.41494  Sterimol/B3: 3.52518
  Sterimol/B4: 8.22983  Sterimol/L: 17.7535 
 
 Surface and Volume Properties
  Accessible surface: 666.152  Positive charged surface: 450.597  Negative charged surface: 210.27  Volume: 373.375
  Hydrophobic surface: 498.516  Hydrophilic surface: 167.636
 
 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: no related molecules available.