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PUBCHEM-ZINC04168961

 MMsINC code: MMs03095690
Type: Ionized
Formula: C19H10NO4-
SMILES:   O=C1N(c2cc3c(cc2C(=O)[O-])cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C19H11NO4/c21-17-13-7-3-4-8-14(13)18(22)20(17)16-10-12-6-2-1-5-11(12)9-15(16)19(23)24/h1-10H,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9982 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: 0.0302606  Sterimol/B1: 3.00594  Sterimol/B2: 3.51108  Sterimol/B3: 3.91147
  Sterimol/B4: 6.03976  Sterimol/L: 16.0355 
 
 Surface and Volume Properties
  Accessible surface: 513.454  Positive charged surface: 224.147  Negative charged surface: 278.587  Volume: 282.125
  Hydrophobic surface: 380.206  Hydrophilic surface: 133.248
 
 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:


MMs03095689
PUBCHEM-ZINC04168961