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IBS-ZINC00537312

 MMsINC code: MMs01749915
Type: Neutral
Formula: C18H16N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(O)cc1O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H16N2O5/c1-2-24-18(23)11-3-6-13(7-4-11)25-16-10-19-20-17(16)14-8-5-12(21)9-15(14)22/h3-10,21-22H,2H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=92.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.335 g/mol  logS: -3.98385  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405169  Sterimol/B1: 2.37892  Sterimol/B2: 3.79573  Sterimol/B3: 5.07044
  Sterimol/B4: 6.35044  Sterimol/L: 19.0336 
 
 Surface and Volume Properties
  Accessible surface: 602.63  Positive charged surface: 381.533  Negative charged surface: 221.097  Volume: 310.25
  Hydrophobic surface: 370.349  Hydrophilic surface: 232.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.