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


NCID-ZINC04974370

 MMsINC code: MMs02422374
Type: Neutral
Formula: C22H18O3
SMILES:   O1C2(c3c(cccc3)C1(C(O)C2O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18O3/c23-19-20(24)22(16-11-5-2-6-12-16)18-14-8-7-13-17(18)21(19,25-22)15-9-3-1-4-10-15/h1-14,19-20,23-24H/t19-,20+,21+,22-

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)=152.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.383 g/mol  logS: -4.90304  SlogP: 3.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2406  Sterimol/B1: 2.44518  Sterimol/B2: 3.39137  Sterimol/B3: 5.40411
  Sterimol/B4: 7.22275  Sterimol/L: 15.0376 
 
 Surface and Volume Properties
  Accessible surface: 548.729  Positive charged surface: 316.238  Negative charged surface: 232.491  Volume: 319.375
  Hydrophobic surface: 476.743  Hydrophilic surface: 71.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02422375
NCID-ZINC04974370