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ASINEX-ZINC04820136

 MMsINC code: MMs00374736
Type: Tautomer
Formula: C22H22FNO5
SMILES:   Fc1ccccc1C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H22FNO5/c1-3-29-15-10-8-14(9-11-15)20(25)18-19(16-6-4-5-7-17(16)23)24(12-13-28-2)22(27)21(18)26/h4-11,18-19H,3,12-13H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.418 g/mol  logS: -4.57615  SlogP: 2.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142266  Sterimol/B1: 3.63444  Sterimol/B2: 3.9054  Sterimol/B3: 6.34171
  Sterimol/B4: 7.14316  Sterimol/L: 16.578 
 
 Surface and Volume Properties
  Accessible surface: 635.215  Positive charged surface: 421.315  Negative charged surface: 213.901  Volume: 368.125
  Hydrophobic surface: 503.539  Hydrophilic surface: 131.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00374733
ASINEX-ZINC04820136