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IBS-ZINC05423451

 MMsINC code: MMs01945993
Type: Neutral
Formula: C17H15NO4
SMILES:   o1nc(C)c(c1-c1ccc(O)cc1O)-c1ccc(OC)cc1
InChI:   InChI=1/C17H15NO4/c1-10-16(11-3-6-13(21-2)7-4-11)17(22-18-10)14-8-5-12(19)9-15(14)20/h3-9,19-20H,1-2H3

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Potential Energy
Epot(MMFF94)=110.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -4.49266  SlogP: 3.73682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883854  Sterimol/B1: 2.4476  Sterimol/B2: 3.07502  Sterimol/B3: 3.94204
  Sterimol/B4: 9.70098  Sterimol/L: 13.4904 
 
 Surface and Volume Properties
  Accessible surface: 520.612  Positive charged surface: 334.528  Negative charged surface: 186.084  Volume: 275.875
  Hydrophobic surface: 390.064  Hydrophilic surface: 130.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.