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AURORAFEINCHEMIE-ZINC03266977

 MMsINC code: MMs00455836
Type: Neutral
Formula: C22H24FNO6
SMILES:   Fc1ccc(cc1)C(=O)COC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChI:   InChI=1/C22H24FNO6/c1-13(2)20(22(27)30-12-19(25)14-5-7-16(23)8-6-14)24-21(26)15-9-17(28-3)11-18(10-15)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)=120.652 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: 0.026006  Sterimol/B1: 2.47624  Sterimol/B2: 2.58139  Sterimol/B3: 3.89439
  Sterimol/B4: 8.76549  Sterimol/L: 21.6548 
 
 Surface and Volume Properties
  Accessible surface: 703.512  Positive charged surface: 455.358  Negative charged surface: 248.154  Volume: 387.25
  Hydrophobic surface: 565.177  Hydrophilic surface: 138.335
 
 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.