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PUBCHEM-ZINC06616851

 MMsINC code: MMs03822148
Type: Neutral
Formula: C18H20FN3O6
SMILES:   Fc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C18H20FN3O6/c1-9(2)15(17(24)25)22-16(23)14-10(19)6-5-7-11(14)28-18-20-12(26-3)8-13(21-18)27-4/h5-9,15H,1-4H3,(H,22,23)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.371 g/mol  logS: -4.56317  SlogP: 2.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236041  Sterimol/B1: 3.5968  Sterimol/B2: 5.32703  Sterimol/B3: 6.16518
  Sterimol/B4: 7.6756  Sterimol/L: 13.3183 
 
 Surface and Volume Properties
  Accessible surface: 611.392  Positive charged surface: 405.136  Negative charged surface: 206.255  Volume: 346.625
  Hydrophobic surface: 430.958  Hydrophilic surface: 180.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03822149
PUBCHEM-ZINC06616851