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PUBCHEM-ZINC05276540

 MMsINC code: MMs03230447
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)=131.098 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: 0.254589  Sterimol/B1: 2.8491  Sterimol/B2: 3.44287  Sterimol/B3: 5.28974
  Sterimol/B4: 5.55283  Sterimol/L: 12.7696 
 
 Surface and Volume Properties
  Accessible surface: 469.501  Positive charged surface: 309.26  Negative charged surface: 160.241  Volume: 299.625
  Hydrophobic surface: 360.101  Hydrophilic surface: 109.4
 
 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.