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


INDOFINE-ZINC04252539

 MMsINC code: MMs02091838
Type: Neutral
Formula: C21H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1ccccc1
InChI:   InChI=1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2/t16-,18-,19+,20-,21-/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)=138.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.414 g/mol  logS: -2.08961  SlogP: 0.09197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068502  Sterimol/B1: 3.58337  Sterimol/B2: 4.0336  Sterimol/B3: 4.66223
  Sterimol/B4: 6.72907  Sterimol/L: 18.9 
 
 Surface and Volume Properties
  Accessible surface: 679.543  Positive charged surface: 460.805  Negative charged surface: 218.738  Volume: 373.875
  Hydrophobic surface: 411.603  Hydrophilic surface: 267.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.