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ENAMINE-ZINC03394054

 MMsINC code: MMs01415541
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(C)c1ccc(OC)cc1-c1nn(cc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-13-8-9-16(24-2)14(10-13)17-15(18(21)22)11-20(19-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=89.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.00413  SlogP: 3.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718515  Sterimol/B1: 2.06445  Sterimol/B2: 5.08915  Sterimol/B3: 5.20591
  Sterimol/B4: 6.17049  Sterimol/L: 16.6628 
 
 Surface and Volume Properties
  Accessible surface: 578.344  Positive charged surface: 370.059  Negative charged surface: 208.285  Volume: 304.875
  Hydrophobic surface: 452.702  Hydrophilic surface: 125.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01415542
ENAMINE-ZINC03394054