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PUBCHEM-ZINC06416898

 MMsINC code: MMs03717941
Type: Neutral
Formula: C22H31FO3
SMILES:   FC12C(C3CC(C)C(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C22H31FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16-,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)=157.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.485 g/mol  logS: -3.86627  SlogP: 4.4523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194258  Sterimol/B1: 2.40001  Sterimol/B2: 3.70223  Sterimol/B3: 5.07392
  Sterimol/B4: 6.49529  Sterimol/L: 14.3068 
 
 Surface and Volume Properties
  Accessible surface: 547.348  Positive charged surface: 373.758  Negative charged surface: 173.59  Volume: 354.25
  Hydrophobic surface: 402.359  Hydrophilic surface: 144.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.