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


CHEMDIV-ZINC05035892

 MMsINC code: MMs00981921
Type: Neutral
Formula: C18H23NO6
SMILES:   O1C(C(CC1=O)C(=O)NCC1OCCC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H23NO6/c1-22-14-6-5-11(8-15(14)23-2)17-13(9-16(20)25-17)18(21)19-10-12-4-3-7-24-12/h5-6,8,12-13,17H,3-4,7,9-10H2,1-2H3,(H,19,21)/t12-,13+,17-/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)=73.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.383 g/mol  logS: -2.5222  SlogP: 1.6987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816155  Sterimol/B1: 2.25191  Sterimol/B2: 5.2878  Sterimol/B3: 6.22238
  Sterimol/B4: 6.32217  Sterimol/L: 17.9875 
 
 Surface and Volume Properties
  Accessible surface: 631.936  Positive charged surface: 473.617  Negative charged surface: 158.319  Volume: 327.875
  Hydrophobic surface: 500.503  Hydrophilic surface: 131.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.