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CHEMSTAR-ZINC00190793

 MMsINC code: MMs01073569
Type: Neutral
Formula: C17H11NO7
SMILES:   Oc1ccc(cc1N1C(=O)c2c(ccc(c2)C(O)=O)C1=O)C(OC)=O
InChI:   InChI=1/C17H11NO7/c1-25-17(24)9-3-5-13(19)12(7-9)18-14(20)10-4-2-8(16(22)23)6-11(10)15(18)21/h2-7,19H,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=93.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.275 g/mol  logS: -3.74777  SlogP: 1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648926  Sterimol/B1: 2.12862  Sterimol/B2: 3.75863  Sterimol/B3: 4.42637
  Sterimol/B4: 6.77769  Sterimol/L: 18.4343 
 
 Surface and Volume Properties
  Accessible surface: 558.792  Positive charged surface: 318.971  Negative charged surface: 239.821  Volume: 286.25
  Hydrophobic surface: 308.299  Hydrophilic surface: 250.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01073570
CHEMSTAR-ZINC00190793