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CHEMDIV-ZINC00033391

 MMsINC code: MMs00829413
Type: Neutral
Formula: C15H10N2O4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1nccc(c1)C
InChI:   InChI=1/C15H10N2O4/c1-8-4-5-16-12(6-8)17-13(18)10-3-2-9(15(20)21)7-11(10)14(17)19/h2-7H,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.255 g/mol  logS: -3.25503  SlogP: 1.88882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00354584  Sterimol/B1: 2.05708  Sterimol/B2: 2.49701  Sterimol/B3: 2.9209
  Sterimol/B4: 5.95724  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 486.444  Positive charged surface: 280.403  Negative charged surface: 206.042  Volume: 247.375
  Hydrophobic surface: 299.097  Hydrophilic surface: 187.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00829414
CHEMDIV-ZINC00033391