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NCID-ZINC04429627

 MMsINC code: MMs02387595
Type: Neutral
Formula: C21H28F2O4
SMILES:   FC12C(C3CCC(O)(C(=O)CF)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H28F2O4/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-22)19(14,2)10-16(25)21(15,18)23/h9,14-16,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.447 g/mol  logS: -3.08146  SlogP: 3.2708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131715  Sterimol/B1: 2.0548  Sterimol/B2: 3.17867  Sterimol/B3: 5.22517
  Sterimol/B4: 5.50776  Sterimol/L: 15.0165 
 
 Surface and Volume Properties
  Accessible surface: 532.221  Positive charged surface: 332.827  Negative charged surface: 199.395  Volume: 344.5
  Hydrophobic surface: 324.034  Hydrophilic surface: 208.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.