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MICROSOURCE-ZINC03983936

MMsINC code: MMs02189615

Type: Neutral
Formula: C22H28F2O5
SMILES:   FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
InChI:   InChI=1/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=200.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.457 g/mol  logS: -3.30745  SlogP: 2.6835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138522  Sterimol/B1: 2.4445  Sterimol/B2: 2.52748  Sterimol/B3: 4.58954
  Sterimol/B4: 7.09232  Sterimol/L: 15.5137 
 
 Surface and Volume Properties
  Accessible surface: 558.539  Positive charged surface: 341.962  Negative charged surface: 216.577  Volume: 362.125
  Hydrophobic surface: 302.354  Hydrophilic surface: 256.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.