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ENAMINE-ZINC03564683

 MMsINC code: MMs01510776
Type: Neutral
Formula: C21H15NO4
SMILES:   O=C1N(CCOC(=O)c2c3c(ccc2)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C21H15NO4/c23-19-16-9-3-4-10-17(16)20(24)22(19)12-13-26-21(25)18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2

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Potential Energy
Epot(MMFF94)=80.1799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.354 g/mol  logS: -5.98868  SlogP: 3.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848977  Sterimol/B1: 2.61284  Sterimol/B2: 4.84614  Sterimol/B3: 4.99934
  Sterimol/B4: 5.00473  Sterimol/L: 16.4081 
 
 Surface and Volume Properties
  Accessible surface: 586.84  Positive charged surface: 319.439  Negative charged surface: 256.33  Volume: 318.5
  Hydrophobic surface: 494.885  Hydrophilic surface: 91.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.