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PUBCHEM-ZINC04136037

 MMsINC code: MMs03093577
Type: Neutral
Formula: C20H20N4O8
SMILES:   OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CCCCNC(=O)c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.4 g/mol  logS: -5.65309  SlogP: 2.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037816  Sterimol/B1: 2.50712  Sterimol/B2: 4.54987  Sterimol/B3: 4.81453
  Sterimol/B4: 8.64197  Sterimol/L: 21.8321 
 
 Surface and Volume Properties
  Accessible surface: 725.773  Positive charged surface: 340  Negative charged surface: 385.773  Volume: 380.25
  Hydrophobic surface: 402.833  Hydrophilic surface: 322.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03093578
PUBCHEM-ZINC04136037