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NCID-ZINC04655122

 MMsINC code: MMs02392507
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)=270.024 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: 0.408042  Sterimol/B1: 2.50404  Sterimol/B2: 4.41019  Sterimol/B3: 5.49002
  Sterimol/B4: 7.06964  Sterimol/L: 11.7559 
 
 Surface and Volume Properties
  Accessible surface: 535.604  Positive charged surface: 347.74  Negative charged surface: 187.864  Volume: 355.75
  Hydrophobic surface: 301.381  Hydrophilic surface: 234.223
 
 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.