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IFLAB-ZINC00939002

 MMsINC code: MMs01980978
Type: Neutral
Formula: C21H16N2O5
SMILES:   O1c2c(ccc(O)c2)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C(OCC)=O
InChI:   InChI=1/C21H16N2O5/c1-2-27-21(26)20-18(19(25)16-9-8-15(24)10-17(16)28-20)13-11-22-23(12-13)14-6-4-3-5-7-14/h3-12,24H,2H2,1H3

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Potential Energy
Epot(MMFF94)=105.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.368 g/mol  logS: -5.08542  SlogP: 3.1274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560309  Sterimol/B1: 2.47358  Sterimol/B2: 3.27016  Sterimol/B3: 4.66537
  Sterimol/B4: 11.1209  Sterimol/L: 17.9075 
 
 Surface and Volume Properties
  Accessible surface: 639.856  Positive charged surface: 388.513  Negative charged surface: 251.343  Volume: 342.75
  Hydrophobic surface: 488.003  Hydrophilic surface: 151.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.