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PUBCHEM-ZINC02929277

 MMsINC code: MMs02961282
Type: Neutral
Formula: C21H14N2O8
SMILES:   O(c1ccc(cc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C21H14N2O8/c24-19(22-15-10-13(20(25)26)9-14(11-15)21(27)28)12-1-5-17(6-2-12)31-18-7-3-16(4-8-18)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)=119.842 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: 0.0335174  Sterimol/B1: 2.26205  Sterimol/B2: 5.06071  Sterimol/B3: 5.22396
  Sterimol/B4: 5.66125  Sterimol/L: 20.9601 
 
 Surface and Volume Properties
  Accessible surface: 670.567  Positive charged surface: 322.215  Negative charged surface: 348.352  Volume: 355.375
  Hydrophobic surface: 358.095  Hydrophilic surface: 312.472
 
 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


MMs02961283
PUBCHEM-ZINC02929277