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CHEMBRIDGE-ZINC00623697

MMsINC code: MMs00636538

Type: Neutral
Formula: C20H20FNO4
SMILES:   Fc1ccc(OC2=COc3c(cc(CC)c(O)c3CN(C)C)C2=O)cc1
InChI:   InChI=1/C20H20FNO4/c1-4-12-9-15-19(24)17(26-14-7-5-13(21)6-8-14)11-25-20(15)16(18(12)23)10-22(2)3/h5-9,11,23H,4,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.381 g/mol  logS: -4.7807  SlogP: 3.91717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120601  Sterimol/B1: 2.38663  Sterimol/B2: 3.19882  Sterimol/B3: 4.65451
  Sterimol/B4: 9.24866  Sterimol/L: 15.0966 
 
 Surface and Volume Properties
  Accessible surface: 597.135  Positive charged surface: 377.226  Negative charged surface: 219.91  Volume: 332.125
  Hydrophobic surface: 515.502  Hydrophilic surface: 81.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00636539
CHEMBRIDGE-ZINC00623697