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PUBCHEM-ZINC05839915

 MMsINC code: MMs03410159
Type: Neutral
Formula: C18H12N2O5
SMILES:   Oc1ccc2c(ccc(c2)C(O)=O)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H12N2O5/c21-15-8-4-11-9-12(18(24)25)3-7-14(11)16(15)20-19-13-5-1-10(2-6-13)17(22)23/h1-9,21H,(H,22,23)(H,24,25)/b20-19+

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Potential Energy
Epot(MMFF94)=94.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.303 g/mol  logS: -4.73241  SlogP: 4.3572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00101935  Sterimol/B1: 2.13407  Sterimol/B2: 2.15105  Sterimol/B3: 4.82749
  Sterimol/B4: 5.97137  Sterimol/L: 17.7185 
 
 Surface and Volume Properties
  Accessible surface: 563.402  Positive charged surface: 289.008  Negative charged surface: 263.323  Volume: 292.5
  Hydrophobic surface: 338.591  Hydrophilic surface: 224.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03410160
PUBCHEM-ZINC05839915