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IBS-ZINC00507622

 MMsINC code: MMs01742911
Type: Neutral
Formula: C17H16N2O4
SMILES:   O(c1c[nH]nc1-c1ccc(O)c(C)c1O)c1cc(OC)ccc1
InChI:   InChI=1/C17H16N2O4/c1-10-14(20)7-6-13(17(10)21)16-15(9-18-19-16)23-12-5-3-4-11(8-12)22-2/h3-9,20-21H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=96.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.48576  SlogP: 3.59722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528939  Sterimol/B1: 3.13152  Sterimol/B2: 4.32344  Sterimol/B3: 4.38157
  Sterimol/B4: 5.47536  Sterimol/L: 16.4021 
 
 Surface and Volume Properties
  Accessible surface: 554.166  Positive charged surface: 374.397  Negative charged surface: 179.769  Volume: 288.625
  Hydrophobic surface: 386.951  Hydrophilic surface: 167.215
 
 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.