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PUBCHEM-ZINC06117904

 MMsINC code: MMs03546948
Type: Neutral
Formula: C22H16O
SMILES:   OCCc1c2c3c4c(cc2)cccc4ccc3c2c1cccc2
InChI:   InChI=1/C22H16O/c23-13-12-18-16-6-1-2-7-17(16)19-10-8-14-4-3-5-15-9-11-20(18)22(19)21(14)15/h1-11,23H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.369 g/mol  logS: -8.18039  SlogP: 5.27197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322264  Sterimol/B1: 2.48252  Sterimol/B2: 2.58804  Sterimol/B3: 2.88817
  Sterimol/B4: 8.45372  Sterimol/L: 13.8614 
 
 Surface and Volume Properties
  Accessible surface: 512.93  Positive charged surface: 256.659  Negative charged surface: 213.699  Volume: 296.625
  Hydrophobic surface: 458.72  Hydrophilic surface: 54.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.