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NCID-ZINC04706341

 MMsINC code: MMs02394967
Type: Neutral
Formula: C21H33FO3
SMILES:   FC1CC2C(CCC3(C2CCC3C(=O)C)C)C2(CCC(O)CC12O)C
InChI:   InChI=1/C21H33FO3/c1-12(23)15-4-5-16-14-10-18(22)21(25)11-13(24)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,24-25H,4-11H2,1-3H3/t13-,14+,15+,16+,17+,18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.49 g/mol  logS: -4.1663  SlogP: 4.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207861  Sterimol/B1: 2.00979  Sterimol/B2: 3.01638  Sterimol/B3: 5.13482
  Sterimol/B4: 7.13649  Sterimol/L: 13.7485 
 
 Surface and Volume Properties
  Accessible surface: 528.325  Positive charged surface: 359.695  Negative charged surface: 168.63  Volume: 345.125
  Hydrophobic surface: 376.68  Hydrophilic surface: 151.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.