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CHEMBLOCK-ZINC04580742

 MMsINC code: MMs00559248
Type: Neutral
Formula: C19H20N2O7
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(O)=O
InChI:   InChI=1/C19H20N2O7/c1-3-28-16-9-6-13(10-17(16)27-2)15(11-18(22)23)20-19(24)12-4-7-14(8-5-12)21(25)26/h4-10,15H,3,11H2,1-2H3,(H,20,24)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.376 g/mol  logS: -4.39487  SlogP: 3.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910434  Sterimol/B1: 2.42049  Sterimol/B2: 4.21208  Sterimol/B3: 4.57886
  Sterimol/B4: 9.54297  Sterimol/L: 18.0824 
 
 Surface and Volume Properties
  Accessible surface: 654.038  Positive charged surface: 384.192  Negative charged surface: 269.846  Volume: 347.75
  Hydrophobic surface: 422.352  Hydrophilic surface: 231.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00559249
CHEMBLOCK-ZINC04580742