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ENAMINE-ZINC03188014

 MMsINC code: MMs01300084
Type: Neutral
Formula: C19H12N2O4
SMILES:   O1c2c(C=C(c3nn(cc3C=O)-c3ccccc3)C1=O)cc(O)cc2
InChI:   InChI=1/C19H12N2O4/c22-11-13-10-21(14-4-2-1-3-5-14)20-18(13)16-9-12-8-15(23)6-7-17(12)25-19(16)24/h1-11,23H

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Potential Energy
Epot(MMFF94)=105.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.315 g/mol  logS: -4.49948  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00588645  Sterimol/B1: 2.26864  Sterimol/B2: 3.28196  Sterimol/B3: 3.55871
  Sterimol/B4: 6.63733  Sterimol/L: 17.7329 
 
 Surface and Volume Properties
  Accessible surface: 557.311  Positive charged surface: 274.462  Negative charged surface: 282.848  Volume: 297.875
  Hydrophobic surface: 358.043  Hydrophilic surface: 199.268
 
 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.