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CHEMDIV-ZINC04119255

 MMsINC code: MMs00927976
Type: Ionized
Formula: C13H10NO4-
SMILES:   O(C(=O)c1c(c2c(nc1C)cccc2)C(=O)[O-])C
InChI:   InChI=1/C13H11NO4/c1-7-10(13(17)18-2)11(12(15)16)8-5-3-4-6-9(8)14-7/h3-6H,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.226 g/mol  logS: -2.89839  SlogP: 0.69332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043082  Sterimol/B1: 2.39303  Sterimol/B2: 2.97937  Sterimol/B3: 3.21856
  Sterimol/B4: 7.62612  Sterimol/L: 12.8854 
 
 Surface and Volume Properties
  Accessible surface: 434.324  Positive charged surface: 239.399  Negative charged surface: 190.279  Volume: 220.5
  Hydrophobic surface: 320.421  Hydrophilic surface: 113.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00927975
CHEMDIV-ZINC04119255