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NCID-ZINC04723042

 MMsINC code: MMs02398030
Type: Neutral
Formula: C19H27F3O2
SMILES:   FC1(F)CC2(C(CCC3C4CCC(O)C4(CCC23)C)C(F)C1=O)C
InChI:   InChI=1/C19H27F3O2/c1-17-8-7-12-10(11(17)5-6-14(17)23)3-4-13-15(20)16(24)19(21,22)9-18(12,13)2/h10-15,23H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.417 g/mol  logS: -5.1829  SlogP: 4.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261413  Sterimol/B1: 2.33258  Sterimol/B2: 3.40373  Sterimol/B3: 5.19048
  Sterimol/B4: 5.54806  Sterimol/L: 13.1367 
 
 Surface and Volume Properties
  Accessible surface: 487.32  Positive charged surface: 307.647  Negative charged surface: 179.673  Volume: 311
  Hydrophobic surface: 296.788  Hydrophilic surface: 190.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.