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NCID-ZINC04896609

 MMsINC code: MMs02413667
Type: Neutral
Formula: C19H28F2O
SMILES:   FC1(F)CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H28F2O/c1-17-9-10-19(20,21)11-12(17)3-4-13-14-5-6-16(22)18(14,2)8-7-15(13)17/h12-15H,3-11H2,1-2H3/t12-,13-,14-,15-,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.428 g/mol  logS: -5.45249  SlogP: 5.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14104  Sterimol/B1: 1.969  Sterimol/B2: 3.9416  Sterimol/B3: 4.84057
  Sterimol/B4: 5.06655  Sterimol/L: 13.9225 
 
 Surface and Volume Properties
  Accessible surface: 486.693  Positive charged surface: 308.047  Negative charged surface: 178.646  Volume: 299.625
  Hydrophobic surface: 357.133  Hydrophilic surface: 129.56
 
 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.