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PUBCHEM-ZINC05604948

 MMsINC code: MMs03322312
Type: Neutral
Formula: C18H12N2O5
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1cc(C(O)=O)c(cc1)C(O)=O
InChI:   InChI=1/C18H12N2O5/c21-15-8-5-10-3-1-2-4-12(10)16(15)20-19-11-6-7-13(17(22)23)14(9-11)18(24)25/h1-9,21H,(H,22,23)(H,24,25)/b20-19+

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Potential Energy
Epot(MMFF94)=99.4237 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: 0.0050244  Sterimol/B1: 2.59483  Sterimol/B2: 2.74697  Sterimol/B3: 3.14612
  Sterimol/B4: 6.92415  Sterimol/L: 16.2339 
 
 Surface and Volume Properties
  Accessible surface: 563.517  Positive charged surface: 294.85  Negative charged surface: 257.596  Volume: 293.5
  Hydrophobic surface: 357.143  Hydrophilic surface: 206.374
 
 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


MMs03322313
PUBCHEM-ZINC05604948