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PUBCHEM-ZINC06424673

 MMsINC code: MMs03724326
Type: Neutral
Formula: C22H27FO2
SMILES:   FC1CC2C3C(c4c(cc(O)cc4)CC3)C(CC2(C)C1(O)C#C)CC
InChI:   InChI=1/C22H27FO2/c1-4-13-12-21(3)18(11-19(23)22(21,25)5-2)17-8-6-14-10-15(24)7-9-16(14)20(13)17/h2,7,9-10,13,17-20,24-25H,4,6,8,11-12H2,1,3H3/t13-,17+,18+,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.454 g/mol  logS: -6.2894  SlogP: 4.61658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202745  Sterimol/B1: 2.39976  Sterimol/B2: 4.4189  Sterimol/B3: 4.66454
  Sterimol/B4: 8.60208  Sterimol/L: 13.9856 
 
 Surface and Volume Properties
  Accessible surface: 540.702  Positive charged surface: 341.404  Negative charged surface: 199.298  Volume: 338.375
  Hydrophobic surface: 387.612  Hydrophilic surface: 153.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.