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PUBCHEM-ZINC05065746

 MMsINC code: MMs03196554
Type: Neutral
Formula: C12H10N2O5
SMILES:   O=C1NC(=O)c2c1cc(NC(=O)CCC(O)=O)cc2
InChI:   InChI=1/C12H10N2O5/c15-9(3-4-10(16)17)13-6-1-2-7-8(5-6)12(19)14-11(7)18/h1-2,5H,3-4H2,(H,13,15)(H,16,17)(H,14,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.221 g/mol  logS: -2.00249  SlogP: 0.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170563  Sterimol/B1: 2.36325  Sterimol/B2: 3.06377  Sterimol/B3: 3.33409
  Sterimol/B4: 5.25189  Sterimol/L: 16.2344 
 
 Surface and Volume Properties
  Accessible surface: 465.742  Positive charged surface: 269.883  Negative charged surface: 195.858  Volume: 218.75
  Hydrophobic surface: 187.023  Hydrophilic surface: 278.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03196555
PUBCHEM-ZINC05065746