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ENAMINE-ZINC04865143

 MMsINC code: MMs01559683
Type: Tautomer
Formula: C22H22FNO5
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCOC)C(=O)C\1=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H22FNO5/c1-28-12-4-11-24-19(15-5-3-6-17(13-15)29-2)18(21(26)22(24)27)20(25)14-7-9-16(23)10-8-14/h3,5-10,13,19,25H,4,11-12H2,1-2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.418 g/mol  logS: -4.55237  SlogP: 3.388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764349  Sterimol/B1: 3.32794  Sterimol/B2: 3.69494  Sterimol/B3: 4.28007
  Sterimol/B4: 9.24365  Sterimol/L: 17.8315 
 
 Surface and Volume Properties
  Accessible surface: 662.214  Positive charged surface: 455.925  Negative charged surface: 206.289  Volume: 368.625
  Hydrophobic surface: 549.902  Hydrophilic surface: 112.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01559680
ENAMINE-ZINC04865143