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PUBCHEM-ZINC02581409

MMsINC code: MMs02904001

Type: Ionized
Formula: C12H7NO4-2
SMILES:   O=C([O-])c1nc2c(cc1CC(=O)[O-])cccc2
InChI:   InChI=1/C12H9NO4/c14-10(15)6-8-5-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.191 g/mol  logS: -2.64751  SlogP: -1.10933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405702  Sterimol/B1: 2.85506  Sterimol/B2: 3.49268  Sterimol/B3: 3.56985
  Sterimol/B4: 6.12983  Sterimol/L: 11.2314 
 
 Surface and Volume Properties
  Accessible surface: 412.37  Positive charged surface: 162.566  Negative charged surface: 243.839  Volume: 197.875
  Hydrophobic surface: 225.987  Hydrophilic surface: 186.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs02904000
PUBCHEM-ZINC02581409