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NCID-ZINC04727025

 MMsINC code: MMs02398789
Type: Neutral
Formula: C21H31FO3
SMILES:   FC12C(C3CC(C)C(O)(C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H31FO3/c1-12-9-16-15-6-5-13-10-14(23)7-8-18(13,2)21(15,22)17(24)11-19(16,3)20(12,4)25/h10,12,15-17,24-25H,5-9,11H2,1-4H3/t12-,15+,16+,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.474 g/mol  logS: -2.9554  SlogP: 3.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157781  Sterimol/B1: 2.76026  Sterimol/B2: 3.23781  Sterimol/B3: 4.6693
  Sterimol/B4: 5.81541  Sterimol/L: 14.3686 
 
 Surface and Volume Properties
  Accessible surface: 520.706  Positive charged surface: 352.151  Negative charged surface: 168.555  Volume: 338.875
  Hydrophobic surface: 349.665  Hydrophilic surface: 171.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.