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PUBCHEM-ZINC05735952

 MMsINC code: MMs03365851
Type: Neutral
Formula: C24H31FO5
SMILES:   FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(C(=O)COC(=O)C)C3(CC2O)C)C1)C
InChI:   InChI=1/C24H31FO5/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-23(17,3)22(15)19(28)10-24(16,4)21(12)20(29)11-30-13(2)26/h5-6,8,12,15-16,18-19,21-22,28H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.505 g/mol  logS: -5.20443  SlogP: 3.6274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290742  Sterimol/B1: 2.47126  Sterimol/B2: 3.59481  Sterimol/B3: 7.26705
  Sterimol/B4: 7.99947  Sterimol/L: 14.3306 
 
 Surface and Volume Properties
  Accessible surface: 597.94  Positive charged surface: 388.741  Negative charged surface: 209.199  Volume: 387.625
  Hydrophobic surface: 409.686  Hydrophilic surface: 188.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.