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ENAMINE-ZINC04200356

MMsINC code: MMs01533095

Type: Ionized
Formula: C18H15N2O4-
SMILES:   O(C)c1cc(OC)ccc1-c1nn(cc1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C18H16N2O4/c1-23-13-8-9-14(16(10-13)24-2)17-15(18(21)22)11-20(19-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,21,22)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.328 g/mol  logS: -4.26458  SlogP: 1.92  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137557  Sterimol/B1: 2.53096  Sterimol/B2: 4.59997  Sterimol/B3: 5.56691
  Sterimol/B4: 6.21213  Sterimol/L: 17.0507 
 
 Surface and Volume Properties
  Accessible surface: 576.826  Positive charged surface: 350.432  Negative charged surface: 226.393  Volume: 303.875
  Hydrophobic surface: 457.431  Hydrophilic surface: 119.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01533094
ENAMINE-ZINC04200356