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AURORAFEINCHEMIE-ZINC04023071

 MMsINC code: MMs00460730
Type: Neutral
Formula: C20H31FO3
SMILES:   FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14+,15-,16-,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.463 g/mol  logS: -2.83617  SlogP: 3.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172922  Sterimol/B1: 2.66594  Sterimol/B2: 3.20612  Sterimol/B3: 5.00523
  Sterimol/B4: 5.30125  Sterimol/L: 14.3196 
 
 Surface and Volume Properties
  Accessible surface: 500.368  Positive charged surface: 356.403  Negative charged surface: 143.965  Volume: 326.75
  Hydrophobic surface: 351.59  Hydrophilic surface: 148.778
 
 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.