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CHEMDIV-ZINC00061037

 MMsINC code: MMs00830253
Type: Ionized
Formula: C19H10NO4-
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H11NO4/c21-17-14-9-8-12(19(23)24)10-15(14)18(22)20(17)16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.292 g/mol  logS: -5.86632  SlogP: 2.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322931  Sterimol/B1: 2.48741  Sterimol/B2: 2.81645  Sterimol/B3: 3.39034
  Sterimol/B4: 7.09594  Sterimol/L: 15.9035 
 
 Surface and Volume Properties
  Accessible surface: 513.542  Positive charged surface: 226.233  Negative charged surface: 278.681  Volume: 282
  Hydrophobic surface: 360.876  Hydrophilic surface: 152.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00830252
CHEMDIV-ZINC00061037