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CHEMBLOCK-ZINC04170962

 MMsINC code: MMs00544596
Type: Tautomer
Formula: C21H26N2O7
SMILES:   O=C1/C(=C(\O)/C(C)(C)C)/C(N(CCCCCC(O)=O)C1=O)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C21H26N2O7/c1-21(2,3)19(27)16-17(13-8-10-14(11-9-13)23(29)30)22(20(28)18(16)26)12-6-4-5-7-15(24)25/h8-11,17,27H,4-7,12H2,1-3H3,(H,24,25)/b19-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.446 g/mol  logS: -3.98067  SlogP: 3.6459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091291  Sterimol/B1: 3.67299  Sterimol/B2: 3.87928  Sterimol/B3: 4.10655
  Sterimol/B4: 8.78126  Sterimol/L: 18.0563 
 
 Surface and Volume Properties
  Accessible surface: 654.168  Positive charged surface: 380.059  Negative charged surface: 274.109  Volume: 380.875
  Hydrophobic surface: 351.075  Hydrophilic surface: 303.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00544594
CHEMBLOCK-ZINC04170962