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


PUBCHEM-ZINC06118862

MMsINC code: MMs03547860

Type: Neutral
Formula: C18H14O3
SMILES:   OC1C(O)C=C2C(C=Cc3c2cc2c(c3)cccc2)=C1O
InChI:   InChI=1/C18H14O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-9,16,18-21H/t16-,18-/m1/s1

Download   format file 
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)=96.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -4.3132  SlogP: 2.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303787  Sterimol/B1: 3.23836  Sterimol/B2: 3.39304  Sterimol/B3: 4.78938
  Sterimol/B4: 5.19596  Sterimol/L: 14.2881 
 
 Surface and Volume Properties
  Accessible surface: 486.701  Positive charged surface: 260.141  Negative charged surface: 210.577  Volume: 262.875
  Hydrophobic surface: 348.533  Hydrophilic surface: 138.168
 
 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.