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PUBCHEM-ZINC06170296

 MMsINC code: MMs03578608
Type: Neutral
Formula: C21H22F3NO4
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCC1C(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H22F3NO4/c1-28-15-8-9-18(29-2)16(12-15)19(25-10-4-7-17(25)20(26)27)13-5-3-6-14(11-13)21(22,23)24/h3,5-6,8-9,11-12,17,19H,4,7,10H2,1-2H3,(H,26,27)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.404 g/mol  logS: -4.72976  SlogP: 4.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417714  Sterimol/B1: 2.49622  Sterimol/B2: 3.44442  Sterimol/B3: 7.80159
  Sterimol/B4: 8.41474  Sterimol/L: 13.6601 
 
 Surface and Volume Properties
  Accessible surface: 618.32  Positive charged surface: 400.409  Negative charged surface: 217.911  Volume: 357.625
  Hydrophobic surface: 442.208  Hydrophilic surface: 176.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03578609
PUBCHEM-ZINC06170296