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PUBCHEM-ZINC05275816

 MMsINC code: MMs03230083
Type: Neutral
Formula: C21H27F3O3
SMILES:   FC(F)(F)C(OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)=O
InChI:   InChI=1/C21H27F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,13-16H,4-11H2,1-2H3/t13-,14+,15-,16+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.438 g/mol  logS: -5.20462  SlogP: 5.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168949  Sterimol/B1: 2.33929  Sterimol/B2: 3.29722  Sterimol/B3: 5.7986
  Sterimol/B4: 5.96922  Sterimol/L: 15.5799 
 
 Surface and Volume Properties
  Accessible surface: 550.047  Positive charged surface: 316.375  Negative charged surface: 233.672  Volume: 342.625
  Hydrophobic surface: 344.491  Hydrophilic surface: 205.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.