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


NCID-ZINC01665032

 MMsINC code: MMs02301218
Type: Neutral
Formula: C18H22O3
SMILES:   Oc1cc(ccc1O)C(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C18H22O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,15-16,19-21H,3-4H2,1-2H3/t15-,16+/m0/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)=74.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.85121  SlogP: 4.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156855  Sterimol/B1: 2.3613  Sterimol/B2: 3.78757  Sterimol/B3: 3.88924
  Sterimol/B4: 8.33975  Sterimol/L: 15.5024 
 
 Surface and Volume Properties
  Accessible surface: 534.644  Positive charged surface: 356.595  Negative charged surface: 178.05  Volume: 292.625
  Hydrophobic surface: 346.956  Hydrophilic surface: 187.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.