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


IBS-ZINC06624124

 MMsINC code: MMs01958097
Type: Neutral
Formula: C23H20O7
SMILES:   O1c2c(cc3c(occ3-c3cc(OC)c(OC)cc3)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C23H20O7/c1-12-14(5-7-22(24)25)23(26)30-20-10-19-16(9-15(12)20)17(11-29-19)13-4-6-18(27-2)21(8-13)28-3/h4,6,8-11H,5,7H2,1-3H3,(H,24,25)

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)=111.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.406 g/mol  logS: -6.84314  SlogP: 4.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049565  Sterimol/B1: 3.10087  Sterimol/B2: 3.98692  Sterimol/B3: 4.95223
  Sterimol/B4: 7.1186  Sterimol/L: 18.2857 
 
 Surface and Volume Properties
  Accessible surface: 667.734  Positive charged surface: 421.694  Negative charged surface: 241.045  Volume: 369
  Hydrophobic surface: 485.441  Hydrophilic surface: 182.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01958098
IBS-ZINC06624124