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PUBCHEM-ZINC05935210

 MMsINC code: MMs03452666
Type: Neutral
Formula: C22H16O2
SMILES:   OC1C=Cc2c(ccc3c2cc2c(c4c(cc2)cccc4)c3)C1O
InChI:   InChI=1/C22H16O2/c23-21-10-9-17-18(22(21)24)8-7-15-11-19-14(12-20(15)17)6-5-13-3-1-2-4-16(13)19/h1-12,21-24H/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.224 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: 0.025959  Sterimol/B1: 3.50629  Sterimol/B2: 3.62264  Sterimol/B3: 4.35192
  Sterimol/B4: 5.22918  Sterimol/L: 16.3186 
 
 Surface and Volume Properties
  Accessible surface: 540.79  Positive charged surface: 282.489  Negative charged surface: 225.088  Volume: 305.25
  Hydrophobic surface: 437.429  Hydrophilic surface: 103.361
 
 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.