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IBS-ZINC06265615

 MMsINC code: MMs01957395
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C20H20N2O5/c1-4-26-15-9-10-16(17(23)11-15)18-19(12(2)21-22-18)27-14-7-5-13(6-8-14)20(24)25-3/h5-11,23H,4H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=112.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.70957  SlogP: 4.06832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145579  Sterimol/B1: 3.56492  Sterimol/B2: 4.25158  Sterimol/B3: 4.56779
  Sterimol/B4: 9.58469  Sterimol/L: 15.6303 
 
 Surface and Volume Properties
  Accessible surface: 640.99  Positive charged surface: 438.663  Negative charged surface: 202.327  Volume: 346.75
  Hydrophobic surface: 474.984  Hydrophilic surface: 166.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.