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CHEMBLOCK-ZINC03623661

MMsINC code: MMs00538539

Type: Neutral
Formula: C19H20FNO4
SMILES:   Fc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H20FNO4/c1-2-11-25-16-9-5-13(6-10-16)17(12-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,17H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.37 g/mol  logS: -4.05101  SlogP: 3.6558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528832  Sterimol/B1: 2.9848  Sterimol/B2: 3.41957  Sterimol/B3: 4.23046
  Sterimol/B4: 9.23071  Sterimol/L: 17.9166 
 
 Surface and Volume Properties
  Accessible surface: 612.374  Positive charged surface: 356.944  Negative charged surface: 255.43  Volume: 323.75
  Hydrophobic surface: 469.386  Hydrophilic surface: 142.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00538540
CHEMBLOCK-ZINC03623661