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PUBCHEM-ZINC06257086

 MMsINC code: MMs03642671
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H21F3N2O2/c1-13-5-4-11-24-17(13)18(25-12-3-2-6-16(25)19(26)27)14-7-9-15(10-8-14)20(21,22)23/h4-5,7-11,16,18H,2-3,6,12H2,1H3,(H,26,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.88602  SlogP: 4.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311678  Sterimol/B1: 4.07953  Sterimol/B2: 5.45574  Sterimol/B3: 6.00599
  Sterimol/B4: 6.11447  Sterimol/L: 13.1856 
 
 Surface and Volume Properties
  Accessible surface: 562.04  Positive charged surface: 307.919  Negative charged surface: 254.121  Volume: 335.5
  Hydrophobic surface: 385.412  Hydrophilic surface: 176.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03642672
PUBCHEM-ZINC06257086