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PUBCHEM-ZINC06525029

 MMsINC code: MMs03783054
Type: Ionized
Formula: C18H13N2O6-
SMILES:   Oc1c2nc(ccc2ccc1C(=O)[O-])C(=O)NCc1cc(O)c(O)cc1
InChI:   InChI=1/C18H14N2O6/c21-13-6-1-9(7-14(13)22)8-19-17(24)12-5-3-10-2-4-11(18(25)26)16(23)15(10)20-12/h1-7,21-23H,8H2,(H,19,24)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.31 g/mol  logS: -3.18437  SlogP: 0.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556599  Sterimol/B1: 3.74292  Sterimol/B2: 4.07468  Sterimol/B3: 5.09396
  Sterimol/B4: 6.16622  Sterimol/L: 15.5018 
 
 Surface and Volume Properties
  Accessible surface: 574.852  Positive charged surface: 301.666  Negative charged surface: 268.159  Volume: 305.5
  Hydrophobic surface: 309.136  Hydrophilic surface: 265.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03783053
PUBCHEM-ZINC06525029