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ASINEX-ZINC04184264

 MMsINC code: MMs00315886
Type: Neutral
Formula: C24H28O2
SMILES:   O1CC2C(C(C1c1ccccc1OCc1ccccc1)C(=CC2C)C)C
InChI:   InChI=1/C24H28O2/c1-16-13-17(2)23-18(3)21(16)15-26-24(23)20-11-7-8-12-22(20)25-14-19-9-5-4-6-10-19/h4-13,16,18,21,23-24H,14-15H2,1-3H3/t16-,18+,21+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -5.4002  SlogP: 6.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187892  Sterimol/B1: 2.40314  Sterimol/B2: 2.52356  Sterimol/B3: 5.67133
  Sterimol/B4: 9.45338  Sterimol/L: 13.3014 
 
 Surface and Volume Properties
  Accessible surface: 581.579  Positive charged surface: 385.949  Negative charged surface: 195.63  Volume: 358.125
  Hydrophobic surface: 528.921  Hydrophilic surface: 52.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.