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IBS-ZINC02258827

 MMsINC code: MMs01817100
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1CC1COc1cc(ccc1)-c1oc(nn1)-c1cc(OCC2OC2)ccc1
InChI:   InChI=1/C20H18N2O5/c1-3-13(7-15(5-1)23-9-17-11-25-17)19-21-22-20(27-19)14-4-2-6-16(8-14)24-10-18-12-26-18/h1-8,17-18H,9-12H2/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -6.72129  SlogP: 2.9588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0040207  Sterimol/B1: 2.53623  Sterimol/B2: 2.91279  Sterimol/B3: 2.93639
  Sterimol/B4: 6.30116  Sterimol/L: 23.5383 
 
 Surface and Volume Properties
  Accessible surface: 663.598  Positive charged surface: 353.619  Negative charged surface: 309.978  Volume: 339.75
  Hydrophobic surface: 531.051  Hydrophilic surface: 132.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.