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CHEMDIV-ZINC00033391

 MMsINC code: MMs00829414
Type: Ionized
Formula: C15H9N2O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.247 g/mol  logS: -3.51548  SlogP: 0.55412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00366807  Sterimol/B1: 2.1312  Sterimol/B2: 2.51928  Sterimol/B3: 3.00556
  Sterimol/B4: 5.93619  Sterimol/L: 15.9419 
 
 Surface and Volume Properties
  Accessible surface: 481.818  Positive charged surface: 249.828  Negative charged surface: 231.991  Volume: 245.875
  Hydrophobic surface: 301.418  Hydrophilic surface: 180.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00829413
CHEMDIV-ZINC00033391