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PUBCHEM-ZINC06525029

 MMsINC code: MMs03783053
Type: Neutral
Formula: C18H14N2O6
SMILES:   Oc1c2nc(ccc2ccc1C(O)=O)C(=O)NCc1cc(O)c(O)cc1
InChI:   InChI=1/C18H14N2O6/c21-13-6-1-9(7-14(13)22)8-19-17(24)12-5-3-10-2-4-11(18(25)26)16(23)15(10)20-12/h1-7,21-23H,8H2,(H,19,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=96.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -2.92392  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503929  Sterimol/B1: 3.82073  Sterimol/B2: 3.95566  Sterimol/B3: 4.72791
  Sterimol/B4: 6.37486  Sterimol/L: 16.0916 
 
 Surface and Volume Properties
  Accessible surface: 594.41  Positive charged surface: 352.141  Negative charged surface: 236.733  Volume: 306.875
  Hydrophobic surface: 301.538  Hydrophilic surface: 292.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03783054
PUBCHEM-ZINC06525029