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


NCID-ZINC05409784

 MMsINC code: MMs02459745
Type: Neutral
Formula: C23H27NO6S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(OCC)=O)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H27NO6S/c1-6-30-23(26)24-16-9-7-13-11-18(27-2)21(28-3)22(29-4)20(13)14-8-10-19(31-5)17(25)12-15(14)16/h8,10-12,16H,6-7,9H2,1-5H3,(H,24,26)/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)=160.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.536 g/mol  logS: -5.54608  SlogP: 3.91267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.254533  Sterimol/B1: 2.44981  Sterimol/B2: 3.51702  Sterimol/B3: 6.24481
  Sterimol/B4: 11.5647  Sterimol/L: 15.7609 
 
 Surface and Volume Properties
  Accessible surface: 709.089  Positive charged surface: 520.367  Negative charged surface: 188.722  Volume: 413.625
  Hydrophobic surface: 553.597  Hydrophilic surface: 155.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.