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PUBCHEM-ZINC06036251

 MMsINC code: MMs03506073
Type: Neutral
Formula: C27H42F2O2
SMILES:   FC(F)(C(O)(C)C)CCC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CCC\1=C
InChI:   InChI=1/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.627 g/mol  logS: -8.48728  SlogP: 7.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572264  Sterimol/B1: 2.72638  Sterimol/B2: 5.24695  Sterimol/B3: 5.81852
  Sterimol/B4: 5.98163  Sterimol/L: 20.4442 
 
 Surface and Volume Properties
  Accessible surface: 719.068  Positive charged surface: 479.084  Negative charged surface: 239.985  Volume: 446.625
  Hydrophobic surface: 492.7  Hydrophilic surface: 226.368
 
 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.