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MAYBRIDGE-ZINC04369963

 MMsINC code: MMs02172145
Type: Neutral
Formula: C22H28O2
SMILES:   O(C)c1cc(c2C3C(C4CCC(O)(C#C)C4(CC3)C)CCc2c1)C
InChI:   InChI=1/C22H28O2/c1-5-22(23)11-9-19-17-7-6-15-13-16(24-4)12-14(2)20(15)18(17)8-10-21(19,22)3/h1,12-13,17-19,23H,6-11H2,2-4H3/t17-,18-,19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -6.02329  SlogP: 4.224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370379  Sterimol/B1: 2.04196  Sterimol/B2: 5.64227  Sterimol/B3: 5.92356
  Sterimol/B4: 7.15841  Sterimol/L: 13.3543 
 
 Surface and Volume Properties
  Accessible surface: 539.586  Positive charged surface: 386.118  Negative charged surface: 153.468  Volume: 335.375
  Hydrophobic surface: 477.316  Hydrophilic surface: 62.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.