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ENAMINE-ZINC03384816

 MMsINC code: MMs01409679
Type: Neutral
Formula: C21H20F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)CN(CC1=CC(Oc2c1ccc(C)c2C)=O)C
InChI:   InChI=1/C21H20F3NO2/c1-13-4-9-18-16(10-19(26)27-20(18)14(13)2)12-25(3)11-15-5-7-17(8-6-15)21(22,23)24/h4-10H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.39 g/mol  logS: -6.13732  SlogP: 5.33454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994513  Sterimol/B1: 2.14368  Sterimol/B2: 4.07236  Sterimol/B3: 4.14441
  Sterimol/B4: 8.17598  Sterimol/L: 17.0758 
 
 Surface and Volume Properties
  Accessible surface: 605.308  Positive charged surface: 315.002  Negative charged surface: 290.305  Volume: 341.625
  Hydrophobic surface: 429.386  Hydrophilic surface: 175.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01409680
ENAMINE-ZINC03384816