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ENAMINE-ZINC03854983

 MMsINC code: MMs01526499
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\NC(CC)CO
InChI:   InChI=1/C20H19FN2O3/c1-2-13(12-24)22-11-16-14-7-3-4-8-15(14)19(25)23(20(16)26)18-10-6-5-9-17(18)21/h3-11,13,22,24H,2,12H2,1H3/b16-11-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -4.42911  SlogP: 2.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945532  Sterimol/B1: 2.83173  Sterimol/B2: 4.62993  Sterimol/B3: 6.17362
  Sterimol/B4: 7.11476  Sterimol/L: 13.8999 
 
 Surface and Volume Properties
  Accessible surface: 593.407  Positive charged surface: 350.741  Negative charged surface: 242.666  Volume: 328.875
  Hydrophobic surface: 481.928  Hydrophilic surface: 111.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01526500
ENAMINE-ZINC03854983