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


NCID-ZINC01686601

MMsINC code: MMs02319483

Type: Neutral
Formula: C18H22O5
SMILES:   OC(C(c1ccccc1)c1ccccc1)C(O)C(O)C(O)CO
InChI:   InChI=1/C18H22O5/c19-11-14(20)16(21)18(23)17(22)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-23H,11H2/t14-,16-,17+,18+/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)=134.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.369 g/mol  logS: -2.04967  SlogP: 0.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155426  Sterimol/B1: 2.54454  Sterimol/B2: 3.95592  Sterimol/B3: 4.06028
  Sterimol/B4: 8.22207  Sterimol/L: 15.4745 
 
 Surface and Volume Properties
  Accessible surface: 554.163  Positive charged surface: 342.267  Negative charged surface: 211.896  Volume: 306.625
  Hydrophobic surface: 389.325  Hydrophilic surface: 164.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.