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PUBCHEM-ZINC04517840

 MMsINC code: MMs03127457
Type: Ionized
Formula: C21H13N2O4-
SMILES:   Oc1ccccc1-c1nc2cc(ccc2nc1-c1ccccc1O)C(=O)[O-]
InChI:   InChI=1/C21H14N2O4/c24-17-7-3-1-5-13(17)19-20(14-6-2-4-8-18(14)25)23-16-11-12(21(26)27)9-10-15(16)22-19/h1-11,24-25H,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.345 g/mol  logS: -4.98039  SlogP: 2.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576988  Sterimol/B1: 2.16864  Sterimol/B2: 4.11607  Sterimol/B3: 4.53034
  Sterimol/B4: 7.98257  Sterimol/L: 15.2436 
 
 Surface and Volume Properties
  Accessible surface: 565.478  Positive charged surface: 269.055  Negative charged surface: 292.573  Volume: 320
  Hydrophobic surface: 391.816  Hydrophilic surface: 173.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03127456
PUBCHEM-ZINC04517840