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PUBCHEM-ZINC06603635

 MMsINC code: MMs03817119
Type: Neutral
Formula: C17H18FN3O6
SMILES:   Fc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)NC(CC)C(O)=O
InChI:   InChI=1/C17H18FN3O6/c1-4-10(16(23)24)19-15(22)14-9(18)6-5-7-11(14)27-17-20-12(25-2)8-13(21-17)26-3/h5-8,10H,4H2,1-3H3,(H,19,22)(H,23,24)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.344 g/mol  logS: -4.3614  SlogP: 2.0182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429266  Sterimol/B1: 2.18094  Sterimol/B2: 4.57997  Sterimol/B3: 6.27133
  Sterimol/B4: 7.40106  Sterimol/L: 13.3574 
 
 Surface and Volume Properties
  Accessible surface: 557.349  Positive charged surface: 361.569  Negative charged surface: 195.78  Volume: 327.875
  Hydrophobic surface: 397.094  Hydrophilic surface: 160.255
 
 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


MMs03817120
PUBCHEM-ZINC06603635