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PUBCHEM-ZINC02942586

 MMsINC code: MMs02963910
Type: Neutral
Formula: C21H14N2O8
SMILES:   O(c1cc(ccc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C21H14N2O8/c24-19(22-15-9-13(20(25)26)8-14(10-15)21(27)28)12-2-1-3-18(11-12)31-17-6-4-16(5-7-17)23(29)30/h1-11H,(H,22,24)(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.349 g/mol  logS: -5.86661  SlogP: 4.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300427  Sterimol/B1: 2.42265  Sterimol/B2: 3.03988  Sterimol/B3: 4.36902
  Sterimol/B4: 9.86613  Sterimol/L: 19.3692 
 
 Surface and Volume Properties
  Accessible surface: 667.056  Positive charged surface: 318.283  Negative charged surface: 348.773  Volume: 355.125
  Hydrophobic surface: 354.422  Hydrophilic surface: 312.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02963911
PUBCHEM-ZINC02942586