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CHEMBRIDGE-ZINC04748881

 MMsINC code: MMs00783042
Type: Neutral
Formula: C13H12N2O4
SMILES:   o1nc(cc1C)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H12N2O4/c1-8-6-11(15-19-8)12(16)14-7-9-2-4-10(5-3-9)13(17)18/h2-6H,7H2,1H3,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.38097  SlogP: 1.87762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560515  Sterimol/B1: 2.49261  Sterimol/B2: 3.66674  Sterimol/B3: 3.74082
  Sterimol/B4: 5.15257  Sterimol/L: 16.745 
 
 Surface and Volume Properties
  Accessible surface: 491.655  Positive charged surface: 268.606  Negative charged surface: 223.049  Volume: 235.125
  Hydrophobic surface: 311.092  Hydrophilic surface: 180.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00783043
CHEMBRIDGE-ZINC04748881