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PUBCHEM-ZINC05276601

 MMsINC code: MMs03230467
Type: Neutral
Formula: C19H28F2O
SMILES:   FC1(F)C2C(CCC3(C2CCC3)C)C2(C(CC(=O)CC2)C1)C
InChI:   InChI=1/C19H28F2O/c1-17-7-3-4-14(17)16-15(6-8-17)18(2)9-5-13(22)10-12(18)11-19(16,20)21/h12,14-16H,3-11H2,1-2H3/t12-,14+,15-,16-,17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.428 g/mol  logS: -6.07939  SlogP: 5.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342283  Sterimol/B1: 2.5288  Sterimol/B2: 3.04143  Sterimol/B3: 5.42856
  Sterimol/B4: 5.66207  Sterimol/L: 11.9332 
 
 Surface and Volume Properties
  Accessible surface: 473.701  Positive charged surface: 312.665  Negative charged surface: 161.036  Volume: 299
  Hydrophobic surface: 359.114  Hydrophilic surface: 114.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.