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PUBCHEM-ZINC05444315

 MMsINC code: MMs03270843
Type: Neutral
Formula: C21H20F3NO3
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2CN(CC)CC)=C(O)C=1c1ccccc1
InChI:   InChI=1/C21H20F3NO3/c1-3-25(4-2)12-15-16(26)11-10-14-18(27)17(13-8-6-5-7-9-13)20(21(22,23)24)28-19(14)15/h5-11,27H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.389 g/mol  logS: -5.82107  SlogP: 4.957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891894  Sterimol/B1: 2.99817  Sterimol/B2: 4.23107  Sterimol/B3: 4.87481
  Sterimol/B4: 5.99218  Sterimol/L: 16.9346 
 
 Surface and Volume Properties
  Accessible surface: 601.458  Positive charged surface: 333.041  Negative charged surface: 262.443  Volume: 348.875
  Hydrophobic surface: 415.427  Hydrophilic surface: 186.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03270844
PUBCHEM-ZINC05444315