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CHEMBLOCK-ZINC04754142

 MMsINC code: MMs00577540
Type: Neutral
Formula: C20H21FN2O5
SMILES:   Fc1ccc(NC(=O)CN2Cc3cc(OC)c(OC)cc3CC2C(O)=O)cc1
InChI:   InChI=1/C20H21FN2O5/c1-27-17-8-12-7-16(20(25)26)23(10-13(12)9-18(17)28-2)11-19(24)22-15-5-3-14(21)4-6-15/h3-6,8-9,16H,7,10-11H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.395 g/mol  logS: -3.82821  SlogP: 2.55927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844618  Sterimol/B1: 3.06625  Sterimol/B2: 4.94124  Sterimol/B3: 6.44054
  Sterimol/B4: 6.88795  Sterimol/L: 18.0054 
 
 Surface and Volume Properties
  Accessible surface: 643.968  Positive charged surface: 433.455  Negative charged surface: 210.513  Volume: 347.875
  Hydrophobic surface: 505.363  Hydrophilic surface: 138.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.