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NCID-ZINC01663388

 MMsINC code: MMs02299824
Type: Neutral
Formula: C14H12N2O4
SMILES:   OC(=O)c1ccc(nc1-c1nc(ccc1C(O)=O)C)C
InChI:   InChI=1/C14H12N2O4/c1-7-3-5-9(13(17)18)11(15-7)12-10(14(19)20)6-4-8(2)16-12/h3-6H,1-2H3,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -1.79816  SlogP: 2.15684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341101  Sterimol/B1: 2.44506  Sterimol/B2: 3.51775  Sterimol/B3: 5.62624
  Sterimol/B4: 6.29069  Sterimol/L: 12.3786 
 
 Surface and Volume Properties
  Accessible surface: 475.989  Positive charged surface: 295.747  Negative charged surface: 180.243  Volume: 243.125
  Hydrophobic surface: 308.51  Hydrophilic surface: 167.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02299825
NCID-ZINC01663388