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


PUBCHEM-ZINC02172825

 MMsINC code: MMs02880831
Type: Neutral
Formula: C23H28O6
SMILES:   Oc1c(cc(cc1C(O)=O)C(CC)C)Cc1cc(cc(C(O)=O)c1O)C(CC)C
InChI:   InChI=1/C23H28O6/c1-5-12(3)14-7-16(20(24)18(10-14)22(26)27)9-17-8-15(13(4)6-2)11-19(21(17)25)23(28)29/h7-8,10-13,24-25H,5-6,9H2,1-4H3,(H,26,27)(H,28,29)/t12-,13-/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)=97.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.471 g/mol  logS: -6.44187  SlogP: 5.11197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820407  Sterimol/B1: 3.87255  Sterimol/B2: 3.89409  Sterimol/B3: 5.31221
  Sterimol/B4: 7.12854  Sterimol/L: 18.6167 
 
 Surface and Volume Properties
  Accessible surface: 668.358  Positive charged surface: 444.343  Negative charged surface: 224.015  Volume: 388.75
  Hydrophobic surface: 370.731  Hydrophilic surface: 297.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02880832
PUBCHEM-ZINC02172825