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AURORAFEINCHEMIE-ZINC02551679

 MMsINC code: MMs00454293
Type: Neutral
Formula: C15H17N3O6
SMILES:   O(c1ccc(OC(C(OC)=O)C)cc1)c1nc(OC)nc(OC)n1
InChI:   InChI=1/C15H17N3O6/c1-9(12(19)20-2)23-10-5-7-11(8-6-10)24-15-17-13(21-3)16-14(18-15)22-4/h5-9H,1-4H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.92465  SlogP: 1.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444727  Sterimol/B1: 2.30577  Sterimol/B2: 3.06568  Sterimol/B3: 5.15797
  Sterimol/B4: 6.83926  Sterimol/L: 18.9337 
 
 Surface and Volume Properties
  Accessible surface: 603.189  Positive charged surface: 442.29  Negative charged surface: 160.899  Volume: 300.625
  Hydrophobic surface: 452.477  Hydrophilic surface: 150.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.