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AURORAFEINCHEMIE-ZINC03351162

 MMsINC code: MMs00456061
Type: Neutral
Formula: C22H24FNO6
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)c1ccc(OC)cc1OC)=O
InChI:   InChI=1/C22H24FNO6/c1-13(2)20(24-21(26)14-5-7-15(23)8-6-14)22(27)30-12-18(25)17-10-9-16(28-3)11-19(17)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.433 g/mol  logS: -5.16492  SlogP: 3.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332333  Sterimol/B1: 2.27413  Sterimol/B2: 4.07521  Sterimol/B3: 5.37922
  Sterimol/B4: 6.50288  Sterimol/L: 20.7353 
 
 Surface and Volume Properties
  Accessible surface: 705.029  Positive charged surface: 456.202  Negative charged surface: 248.827  Volume: 387.875
  Hydrophobic surface: 569.38  Hydrophilic surface: 135.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.