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PUBCHEM-ZINC05933152

 MMsINC code: MMs03451090
Type: Ionized
Formula: C18H12NO4-
SMILES:   Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1ccc(O)cc1
InChI:   InChI=1/C18H13NO4/c20-14-8-2-11(3-9-14)1-6-13-7-4-12-5-10-15(18(22)23)17(21)16(12)19-13/h1-10,20-21H,(H,22,23)/p-1/b6-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.297 g/mol  logS: -3.87957  SlogP: 2.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179746  Sterimol/B1: 2.097  Sterimol/B2: 3.62369  Sterimol/B3: 3.84085
  Sterimol/B4: 6.20502  Sterimol/L: 17.6525 
 
 Surface and Volume Properties
  Accessible surface: 532.203  Positive charged surface: 263.29  Negative charged surface: 263.378  Volume: 279.375
  Hydrophobic surface: 353.782  Hydrophilic surface: 178.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03451089
PUBCHEM-ZINC05933152