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IBS-ZINC04650423

 MMsINC code: MMs01887794
Type: Tautomer
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)=38.3971 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: 0.0818933  Sterimol/B1: 3.7107  Sterimol/B2: 3.91538  Sterimol/B3: 4.5335
  Sterimol/B4: 7.57444  Sterimol/L: 15.9298 
 
 Surface and Volume Properties
  Accessible surface: 634.568  Positive charged surface: 376.488  Negative charged surface: 258.08  Volume: 341.625
  Hydrophobic surface: 436.477  Hydrophilic surface: 198.091
 
 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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Parent related molecule:


MMs01887793
IBS-ZINC04650423