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PUBCHEM-ZINC06186468

 MMsINC code: MMs03587562
Type: Neutral
Formula: C21H28F2O2
SMILES:   FC1(F)C2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C21H28F2O2/c1-12(24)14-5-6-15-13-4-7-17-20(3,11-9-18(25)21(17,22)23)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14+,15+,16-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.449 g/mol  logS: -5.89027  SlogP: 5.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152102  Sterimol/B1: 2.61892  Sterimol/B2: 3.08475  Sterimol/B3: 4.97282
  Sterimol/B4: 5.69499  Sterimol/L: 15.1433 
 
 Surface and Volume Properties
  Accessible surface: 525.043  Positive charged surface: 317.872  Negative charged surface: 207.171  Volume: 330
  Hydrophobic surface: 370.523  Hydrophilic surface: 154.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.