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ENAMINE-ZINC06356338

 MMsINC code: MMs01662230
Type: Neutral
Formula: C21H21F3N2O3
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccc(cc1)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H21F3N2O3/c1-3-13-6-10-14(11-7-13)17-16(18(27)15-8-4-12(2)5-9-15)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.404 g/mol  logS: -5.77627  SlogP: 4.17669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884187  Sterimol/B1: 2.67599  Sterimol/B2: 3.6795  Sterimol/B3: 4.8499
  Sterimol/B4: 7.61794  Sterimol/L: 17.4869 
 
 Surface and Volume Properties
  Accessible surface: 608.384  Positive charged surface: 327.534  Negative charged surface: 280.85  Volume: 353.375
  Hydrophobic surface: 395.406  Hydrophilic surface: 212.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.