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NCID-ZINC04706230

 MMsINC code: MMs02394858
Type: Neutral
Formula: C21H26F2O5
SMILES:   FC12C(C3CC(F)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C21H26F2O5/c1-18-6-5-12(25)7-11(18)3-4-13-14-8-15(22)21(28,17(27)10-24)19(14,2)9-16(26)20(13,18)23/h5-7,13-16,24,26,28H,3-4,8-10H2,1-2H3/t13-,14+,15+,16-,18+,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.43 g/mol  logS: -3.09928  SlogP: 2.4375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151356  Sterimol/B1: 2.09777  Sterimol/B2: 4.36608  Sterimol/B3: 4.8837
  Sterimol/B4: 5.79203  Sterimol/L: 15.1142 
 
 Surface and Volume Properties
  Accessible surface: 542.15  Positive charged surface: 343.806  Negative charged surface: 198.344  Volume: 344.5
  Hydrophobic surface: 307.669  Hydrophilic surface: 234.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.