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


NCID-ZINC04983344

 MMsINC code: MMs02423707
Type: Neutral
Formula: C22H24O8
SMILES:   O1c2c(OC1)cc1c(CC(CO)C(C(O)=O)C1c1cc(OC)c(OC)cc1)c2OC
InChI:   InChI=1/C22H24O8/c1-26-15-5-4-11(7-16(15)27-2)18-13-8-17-21(30-10-29-17)20(28-3)14(13)6-12(9-23)19(18)22(24)25/h4-5,7-8,12,18-19,23H,6,9-10H2,1-3H3,(H,24,25)/t12-,18-,19-/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)=122.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -2.97859  SlogP: 2.43837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231587  Sterimol/B1: 2.16346  Sterimol/B2: 5.43012  Sterimol/B3: 7.27167
  Sterimol/B4: 7.64005  Sterimol/L: 14.716 
 
 Surface and Volume Properties
  Accessible surface: 654.985  Positive charged surface: 518.73  Negative charged surface: 136.255  Volume: 376.125
  Hydrophobic surface: 458.399  Hydrophilic surface: 196.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02423708
NCID-ZINC04983344