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PUBCHEM-ZINC05935211

 MMsINC code: MMs03452667
Type: Neutral
Formula: C22H16O2
SMILES:   OC1C=Cc2c(c3c(cc4c5c(ccc4c3)cccc5)cc2)C1O
InChI:   InChI=1/C22H16O2/c23-20-10-9-14-6-8-16-11-18-15(12-19(16)21(14)22(20)24)7-5-13-3-1-2-4-17(13)18/h1-12,20,22-24H/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.368 g/mol  logS: -7.21522  SlogP: 4.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281738  Sterimol/B1: 3.54922  Sterimol/B2: 3.62102  Sterimol/B3: 4.80365
  Sterimol/B4: 4.9376  Sterimol/L: 16.3991 
 
 Surface and Volume Properties
  Accessible surface: 537.005  Positive charged surface: 279.349  Negative charged surface: 224.944  Volume: 305.875
  Hydrophobic surface: 436.89  Hydrophilic surface: 100.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.