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


AURORAFEINCHEMIE-ZINC06780051

 MMsINC code: MMs00481702
Type: Neutral
Formula: C19H24ClNO6
SMILES:   Clc1ccc(cc1)CNC(=O)C1OC2OC(OC2C2OC(OC12)(C)C)(C)C
InChI:   InChI=1/C19H24ClNO6/c1-18(2)24-12-13(25-18)15-17(27-19(3,4)26-15)23-14(12)16(22)21-9-10-5-7-11(20)8-6-10/h5-8,12-15,17H,9H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17-/m1/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)=86.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.855 g/mol  logS: -4.72651  SlogP: 2.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112514  Sterimol/B1: 2.43461  Sterimol/B2: 3.30493  Sterimol/B3: 5.59768
  Sterimol/B4: 8.23851  Sterimol/L: 17.5906 
 
 Surface and Volume Properties
  Accessible surface: 645.324  Positive charged surface: 368.403  Negative charged surface: 276.921  Volume: 357.625
  Hydrophobic surface: 465.133  Hydrophilic surface: 180.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.