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PUBCHEM-ZINC03872264

 MMsINC code: MMs03081116
Type: Neutral
Formula: C22H29FO4
SMILES:   FC12C(C3CC(C)C(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,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)=160.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.468 g/mol  logS: -4.0785  SlogP: 3.2007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309227  Sterimol/B1: 2.95642  Sterimol/B2: 3.05111  Sterimol/B3: 6.10992
  Sterimol/B4: 7.3413  Sterimol/L: 12.6264 
 
 Surface and Volume Properties
  Accessible surface: 542.921  Positive charged surface: 364.331  Negative charged surface: 178.59  Volume: 354
  Hydrophobic surface: 352.381  Hydrophilic surface: 190.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.