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


INDOFINE-ZINC04349242

 MMsINC code: MMs02091977
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c(O)c2c(OC(=CC2=O)c2cc(O)c(O)cc2)cc1
O
InChI:   InChI=1/C21H20O12/c22-6-14-16(27)18(29)19(30)21(32-14)33-20-11(26)5-13-15(17(20)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2/t14-,16-,18-,19-,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)=169.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.51312  SlogP: -0.6961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519925  Sterimol/B1: 2.73041  Sterimol/B2: 3.99111  Sterimol/B3: 5.23448
  Sterimol/B4: 6.57699  Sterimol/L: 19.6232 
 
 Surface and Volume Properties
  Accessible surface: 681.772  Positive charged surface: 459.418  Negative charged surface: 222.353  Volume: 377.625
  Hydrophobic surface: 311.037  Hydrophilic surface: 370.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.