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NCID-ZINC04428384

 MMsINC code: MMs02386767
Type: Neutral
Formula: C21H27FO5
SMILES:   FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/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)=199.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.44 g/mol  logS: -2.97736  SlogP: 2.0696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145336  Sterimol/B1: 2.01723  Sterimol/B2: 4.48932  Sterimol/B3: 4.75004
  Sterimol/B4: 5.76765  Sterimol/L: 14.9287 
 
 Surface and Volume Properties
  Accessible surface: 539.533  Positive charged surface: 351.99  Negative charged surface: 187.543  Volume: 341.875
  Hydrophobic surface: 318.22  Hydrophilic surface: 221.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.