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PUBCHEM-ZINC06050297

 MMsINC code: MMs03514904
Type: Neutral
Formula: C24H31FO5
SMILES:   FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1)C)(C)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C24H31FO5/c1-20(2)29-19-12-17-16-6-5-14-11-15(27)7-8-21(14,3)23(16,25)10-9-22(17,4)24(19,30-20)18(28)13-26/h7-8,11,16-17,19,26H,5-6,9-10,12-13H2,1-4H3/t16-,17-,19+,21-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.505 g/mol  logS: -4.52694  SlogP: 3.8679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.314182  Sterimol/B1: 3.64318  Sterimol/B2: 4.34768  Sterimol/B3: 4.9274
  Sterimol/B4: 6.58687  Sterimol/L: 12.9843 
 
 Surface and Volume Properties
  Accessible surface: 567.169  Positive charged surface: 352.001  Negative charged surface: 215.168  Volume: 384.125
  Hydrophobic surface: 359.725  Hydrophilic surface: 207.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.