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CHEMBRIDGE-ZINC04819119

 MMsINC code: MMs00791090
Type: Neutral
Formula: C21H18F3NO3
SMILES:   FC(F)(F)c1cc(-n2c(ccc2CCC(O)=O)-c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C21H18F3NO3/c1-28-18-9-5-14(6-10-18)19-11-7-16(8-12-20(26)27)25(19)17-4-2-3-15(13-17)21(22,23)24/h2-7,9-11,13H,8,12H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.373 g/mol  logS: -5.11379  SlogP: 5.50037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108487  Sterimol/B1: 3.67998  Sterimol/B2: 4.74492  Sterimol/B3: 4.97009
  Sterimol/B4: 6.82419  Sterimol/L: 17.3819 
 
 Surface and Volume Properties
  Accessible surface: 609.237  Positive charged surface: 330.668  Negative charged surface: 278.57  Volume: 343.75
  Hydrophobic surface: 397.903  Hydrophilic surface: 211.334
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00791091
CHEMBRIDGE-ZINC04819119