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PUBCHEM-ZINC06584234

 MMsINC code: MMs03809212
Type: Neutral
Formula: C28H24O2
SMILES:   OCC(C(c1c2c3c(ccc2ccc1)cccc3)c1c2c(ccc1)cccc2)CO
InChI:   InChI=1/C28H24O2/c29-17-22(18-30)28(25-13-5-9-19-7-1-3-11-23(19)25)26-14-6-10-21-16-15-20-8-2-4-12-24(20)27(21)26/h1-16,22,28-30H,17-18H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=656.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.498 g/mol  logS: -8.36726  SlogP: 5.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314556  Sterimol/B1: 4.17941  Sterimol/B2: 5.06372  Sterimol/B3: 5.07402
  Sterimol/B4: 5.7067  Sterimol/L: 13.9288 
 
 Surface and Volume Properties
  Accessible surface: 566.483  Positive charged surface: 360.113  Negative charged surface: 198.221  Volume: 377.375
  Hydrophobic surface: 518.558  Hydrophilic surface: 47.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03809213
PUBCHEM-ZINC06584234