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CHEMBRIDGE-ZINC04621977

 MMsINC code: MMs00773596
Type: Neutral
Formula: C21H18FNO3
SMILES:   Fc1ccc(cc1)COc1ccccc1CNc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H18FNO3/c22-18-9-5-15(6-10-18)14-26-20-4-2-1-3-17(20)13-23-19-11-7-16(8-12-19)21(24)25/h1-12,23H,13-14H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.377 g/mol  logS: -5.0319  SlogP: 5.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119262  Sterimol/B1: 2.54963  Sterimol/B2: 3.67703  Sterimol/B3: 3.95539
  Sterimol/B4: 11.7901  Sterimol/L: 15.0549 
 
 Surface and Volume Properties
  Accessible surface: 632.349  Positive charged surface: 349.728  Negative charged surface: 282.621  Volume: 333.875
  Hydrophobic surface: 513.715  Hydrophilic surface: 118.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00773597
CHEMBRIDGE-ZINC04621977