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


CHEMDIV-ZINC05035900

 MMsINC code: MMs00981925
Type: Neutral
Formula: C23H27NO6
SMILES:   O1C(C(CC1=O)C(=O)NCCc1ccc(OCC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H27NO6/c1-4-29-17-8-5-15(6-9-17)11-12-24-23(26)18-14-21(25)30-22(18)16-7-10-19(27-2)20(13-16)28-3/h5-10,13,18,22H,4,11-12,14H2,1-3H3,(H,24,26)/t18-,22+/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)=91.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.03414  SlogP: 3.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321537  Sterimol/B1: 3.2655  Sterimol/B2: 4.02167  Sterimol/B3: 4.59336
  Sterimol/B4: 7.79935  Sterimol/L: 22.4216 
 
 Surface and Volume Properties
  Accessible surface: 741.888  Positive charged surface: 519.417  Negative charged surface: 222.472  Volume: 398
  Hydrophobic surface: 591.223  Hydrophilic surface: 150.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.