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ENAMINE-ZINC05118052

 MMsINC code: MMs01588270
Type: Neutral
Formula: C21H19FN2O5
SMILES:   Fc1ccccc1C(OCC=1NC(=O)NC(C=1C(OCC)=O)c1ccccc1)=O
InChI:   InChI=1/C21H19FN2O5/c1-2-28-20(26)17-16(12-29-19(25)14-10-6-7-11-15(14)22)23-21(27)24-18(17)13-8-4-3-5-9-13/h3-11,18H,2,12H2,1H3,(H2,23,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.39 g/mol  logS: -5.30846  SlogP: 2.9493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731136  Sterimol/B1: 2.48791  Sterimol/B2: 3.3629  Sterimol/B3: 4.2559
  Sterimol/B4: 10.0301  Sterimol/L: 18.1026 
 
 Surface and Volume Properties
  Accessible surface: 650.936  Positive charged surface: 374.28  Negative charged surface: 276.655  Volume: 358
  Hydrophobic surface: 474.13  Hydrophilic surface: 176.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.