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


PUBCHEM-ZINC06017957

 MMsINC code: MMs03493772
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)C1C=CC(CC1O)Cc1nccc2c1cc(O)c(OC)c2
InChI:   InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-6,9-11,15,17,20-21H,7-8H2,1-2H3/t11-,15+,17-/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)=112.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.43401  SlogP: 2.44347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678385  Sterimol/B1: 2.62918  Sterimol/B2: 2.69278  Sterimol/B3: 3.8353
  Sterimol/B4: 7.90779  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 560.584  Positive charged surface: 430.218  Negative charged surface: 121.405  Volume: 302.75
  Hydrophobic surface: 427.799  Hydrophilic surface: 132.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.