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


IBS-ZINC02091718

 MMsINC code: MMs01782410
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)CCC)c2)C(=CC1=O)C
InChI:   InChI=1/C23H23NO6/c1-3-7-19(24-23(27)28-14-16-8-5-4-6-9-16)22(26)29-17-10-11-18-15(2)12-21(25)30-20(18)13-17/h4-6,8-13,19H,3,7,14H2,1-2H3,(H,24,27)/t19-/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)=91.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -6.50905  SlogP: 4.2758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617306  Sterimol/B1: 2.11391  Sterimol/B2: 3.72435  Sterimol/B3: 4.90187
  Sterimol/B4: 10.6607  Sterimol/L: 19.7833 
 
 Surface and Volume Properties
  Accessible surface: 726.402  Positive charged surface: 431.17  Negative charged surface: 295.232  Volume: 386
  Hydrophobic surface: 555.657  Hydrophilic surface: 170.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.