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PUBCHEM-ZINC06266354

 MMsINC code: MMs03647681
Type: Neutral
Formula: C22H31FO4
SMILES:   FC12C(C3CCC(O)(C(=O)C)C3(CC1O)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C22H31FO4/c1-12-10-19(3)14(9-17(12)25)5-6-16-15-7-8-21(27,13(2)24)20(15,4)11-18(26)22(16,19)23/h9,12,15-16,18,26-27H,5-8,10-11H2,1-4H3/t12-,15-,16+,18-,19+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.484 g/mol  logS: -2.9669  SlogP: 3.5672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136876  Sterimol/B1: 2.82871  Sterimol/B2: 3.50896  Sterimol/B3: 4.75321
  Sterimol/B4: 6.84786  Sterimol/L: 15.4118 
 
 Surface and Volume Properties
  Accessible surface: 558.704  Positive charged surface: 377.729  Negative charged surface: 180.976  Volume: 359.25
  Hydrophobic surface: 387.838  Hydrophilic surface: 170.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.