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PUBCHEM-ZINC05735957

 MMsINC code: MMs03365856
Type: Neutral
Formula: C22H31FO5
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CC(C)C(O)(C(=O)CO)C3(CC2O)C)C1)C
InChI:   InChI=1/C22H31FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h7,11,13-14,16-17,19,24,26,28H,4-6,8-10H2,1-3H3/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)=174.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.483 g/mol  logS: -2.95141  SlogP: 2.3955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156794  Sterimol/B1: 2.48408  Sterimol/B2: 3.3026  Sterimol/B3: 4.94052
  Sterimol/B4: 6.45154  Sterimol/L: 15.8346 
 
 Surface and Volume Properties
  Accessible surface: 559.844  Positive charged surface: 371.234  Negative charged surface: 188.61  Volume: 365.75
  Hydrophobic surface: 326.472  Hydrophilic surface: 233.372
 
 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.