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


IBS-ZINC00630344

 MMsINC code: MMs01755820
Type: Neutral
Formula: C24H24O7
SMILES:   O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C
InChI:   InChI=1/C24H24O7/c1-4-27-24(26)15(3)30-17-7-8-18-20(13-17)31-14(2)22(23(18)25)16-6-9-19-21(12-16)29-11-5-10-28-19/h6-9,12-13,15H,4-5,10-11H2,1-3H3/t15-/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)=128.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.449 g/mol  logS: -6.12978  SlogP: 4.1846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380904  Sterimol/B1: 2.34122  Sterimol/B2: 4.03945  Sterimol/B3: 5.47434
  Sterimol/B4: 5.67768  Sterimol/L: 22.4792 
 
 Surface and Volume Properties
  Accessible surface: 720.965  Positive charged surface: 485.857  Negative charged surface: 235.108  Volume: 393
  Hydrophobic surface: 583.848  Hydrophilic surface: 137.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.