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


NCID-ZINC05063682

 MMsINC code: MMs02435302
Type: Neutral
Formula: C20H24O10
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C1(OC)C(OC(=O)C)(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H24O10/c1-12(21)28-16-11-27-20(26-4,17(16)29-13(2)22)19(18(24)25,30-14(3)23)10-15-8-6-5-7-9-15/h5-9,16-17H,10-11H2,1-4H3,(H,24,25)/t16-,17-,19-,20-/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)=139.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.402 g/mol  logS: -3.15242  SlogP: 0.85187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131122  Sterimol/B1: 3.00299  Sterimol/B2: 3.36803  Sterimol/B3: 5.55781
  Sterimol/B4: 6.85768  Sterimol/L: 16.5382 
 
 Surface and Volume Properties
  Accessible surface: 621.585  Positive charged surface: 385.717  Negative charged surface: 235.868  Volume: 374.875
  Hydrophobic surface: 490.387  Hydrophilic surface: 131.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02435303
NCID-ZINC05063682