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PUBCHEM-ZINC05564796

 MMsINC code: MMs03308234
Type: Neutral
Formula: C21H19FN2O5
SMILES:   Fc1ccc(cc1)CCN1C(O)=C(\C=C\2/C=C(OCC)C(=O)C=C/2)C(=O)NC1=O
InChI:   InChI=1/C21H19FN2O5/c1-2-29-18-12-14(5-8-17(18)25)11-16-19(26)23-21(28)24(20(16)27)10-9-13-3-6-15(22)7-4-13/h3-8,11-12,27H,2,9-10H2,1H3,(H,23,26,28)/b14-11+

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Potential Energy
Epot(MMFF94)=68.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.39 g/mol  logS: -4.82515  SlogP: 2.67527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061359  Sterimol/B1: 2.47261  Sterimol/B2: 3.84549  Sterimol/B3: 5.86648
  Sterimol/B4: 7.67989  Sterimol/L: 19.094 
 
 Surface and Volume Properties
  Accessible surface: 659.426  Positive charged surface: 373.858  Negative charged surface: 282.586  Volume: 356
  Hydrophobic surface: 450.527  Hydrophilic surface: 208.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.