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CHEMBLOCK-ZINC04581137

 MMsINC code: MMs00559513
Type: Neutral
Formula: C19H20FNO4
SMILES:   Fc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C19H20FNO4/c1-12(2)25-16-9-5-13(6-10-16)17(11-18(22)23)21-19(24)14-3-7-15(20)8-4-14/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.37 g/mol  logS: -4.17645  SlogP: 3.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663928  Sterimol/B1: 2.17376  Sterimol/B2: 3.00558  Sterimol/B3: 5.11515
  Sterimol/B4: 8.41751  Sterimol/L: 17.6777 
 
 Surface and Volume Properties
  Accessible surface: 606.722  Positive charged surface: 345.409  Negative charged surface: 261.313  Volume: 323.375
  Hydrophobic surface: 444.989  Hydrophilic surface: 161.733
 
 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


MMs00559514
CHEMBLOCK-ZINC04581137