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APOLLO-ZINC00154231

 MMsINC code: MMs00044355
Type: Neutral
Formula: C13H12N2O5
SMILES:   O(c1cc(ccc1)C(O)=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-5-3-4-8(6-9)12(16)17/h3-7H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=31.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.248 g/mol  logS: -3.36487  SlogP: 1.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117681  Sterimol/B1: 2.51744  Sterimol/B2: 3.11337  Sterimol/B3: 4.71462
  Sterimol/B4: 7.21957  Sterimol/L: 14.8553 
 
 Surface and Volume Properties
  Accessible surface: 495.684  Positive charged surface: 344.169  Negative charged surface: 151.515  Volume: 244.375
  Hydrophobic surface: 341.268  Hydrophilic surface: 154.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00044356
APOLLO-ZINC00154231