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IBS-ZINC04650423

 MMsINC code: MMs01887793
Type: Neutral
Formula: C20H16FN3O5
SMILES:   Fc1ccc(cc1)CN1C(=O)\C(=C/NCc2cc3OCOc3cc2)\C(=O)NC1=O
InChI:   InChI=1/C20H16FN3O5/c21-14-4-1-12(2-5-14)10-24-19(26)15(18(25)23-20(24)27)9-22-8-13-3-6-16-17(7-13)29-11-28-16/h1-7,9,22H,8,10-11H2,(H,23,25,27)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.362 g/mol  logS: -4.25678  SlogP: 2.3393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580252  Sterimol/B1: 3.68346  Sterimol/B2: 3.88068  Sterimol/B3: 4.39115
  Sterimol/B4: 5.28885  Sterimol/L: 19.287 
 
 Surface and Volume Properties
  Accessible surface: 636.414  Positive charged surface: 376.01  Negative charged surface: 260.404  Volume: 340.75
  Hydrophobic surface: 438.287  Hydrophilic surface: 198.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01887794
IBS-ZINC04650423