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PUBCHEM-ZINC06020404

 MMsINC code: MMs03495482
Type: Neutral
Formula: C27H42F2O2
SMILES:   FC(F)(CC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CCC\1=C)CC(O)(C)C
InChI:   InChI=1/C27H42F2O2/c1-18-8-11-22(30)15-21(18)10-9-20-7-6-14-26(5)23(12-13-24(20)26)19(2)16-27(28,29)17-25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9-,21-10+/t19-,22+,23-,24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.627 g/mol  logS: -8.17383  SlogP: 7.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168216  Sterimol/B1: 2.13929  Sterimol/B2: 4.13964  Sterimol/B3: 7.07867
  Sterimol/B4: 7.41651  Sterimol/L: 17.9657 
 
 Surface and Volume Properties
  Accessible surface: 710.511  Positive charged surface: 494.777  Negative charged surface: 215.734  Volume: 444
  Hydrophobic surface: 504.608  Hydrophilic surface: 205.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.