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PUBCHEM-ZINC06482427

 MMsINC code: MMs03758772
Type: Neutral
Formula: C17H21FINO2
SMILES:   Ic1ccc(cc1)C1CC2N(C(CC2)C1C(OC)=O)CCF
InChI:   InChI=1/C17H21FINO2/c1-22-17(21)16-14(11-2-4-12(19)5-3-11)10-13-6-7-15(16)20(13)9-8-18/h2-5,13-16H,6-10H2,1H3/t13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=387.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.262 g/mol  logS: -3.57521  SlogP: 3.3702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225125  Sterimol/B1: 2.48787  Sterimol/B2: 3.91531  Sterimol/B3: 4.26277
  Sterimol/B4: 9.03534  Sterimol/L: 13.0736 
 
 Surface and Volume Properties
  Accessible surface: 526.588  Positive charged surface: 316.437  Negative charged surface: 210.151  Volume: 303
  Hydrophobic surface: 459.651  Hydrophilic surface: 66.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03758773
PUBCHEM-ZINC06482427