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


INDOFINE-ZINC04349347

 MMsINC code: MMs02091992
Type: Ionized
Formula: C21H19O12-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c
(O)cc1
InChI:   InChI=1/C21H19O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29H,6H2/q-1/t13-,15-,17-,18+,21-/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)=98.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.371 g/mol  logS: -2.62067  SlogP: -0.2924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812841  Sterimol/B1: 2.29236  Sterimol/B2: 3.92294  Sterimol/B3: 5.28581
  Sterimol/B4: 9.96919  Sterimol/L: 15.1271 
 
 Surface and Volume Properties
  Accessible surface: 615.837  Positive charged surface: 357.173  Negative charged surface: 258.664  Volume: 373.75
  Hydrophobic surface: 330.507  Hydrophilic surface: 285.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 1  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:  
   
Parent related molecule:


MMs02091991
INDOFINE-ZINC04349347