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ENAMINE-ZINC05111637

 MMsINC code: MMs01587601
Type: Neutral
Formula: C21H20F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H20F3NO3/c1-13(28-20(27)15-9-11-16(12-10-15)21(22,23)24)19(26)25-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18H,4,6,8H2,1H3,(H,25,26)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.389 g/mol  logS: -5.9917  SlogP: 4.85147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562009  Sterimol/B1: 1.969  Sterimol/B2: 3.43197  Sterimol/B3: 4.26501
  Sterimol/B4: 8.85982  Sterimol/L: 18.4291 
 
 Surface and Volume Properties
  Accessible surface: 641.16  Positive charged surface: 324.295  Negative charged surface: 316.865  Volume: 347.375
  Hydrophobic surface: 457.844  Hydrophilic surface: 183.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.