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NCID-ZINC06006730

 MMsINC code: MMs02516223
Type: Neutral
Formula: C23H16N2O8
SMILES:   Oc1cc(O)cc(C(O)=O)c1N=Nc1cc(C(O)=O)c(cc1)\C=C\c1ccc(cc1)C(O)
=O
InChI:   InChI=1/C23H16N2O8/c26-16-10-18(23(32)33)20(19(27)11-16)25-24-15-8-7-13(17(9-15)22(30)31)4-1-12-2-5-14(6-3-12)21(28)29/h1-11,26-27H,(H,28,29)(H,30,31)(H,32,33)/b4-1+,25-24+

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Potential Energy
Epot(MMFF94)=130.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.387 g/mol  logS: -5.33616  SlogP: 4.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257955  Sterimol/B1: 2.097  Sterimol/B2: 2.67776  Sterimol/B3: 4.03997
  Sterimol/B4: 8.31497  Sterimol/L: 22.8891 
 
 Surface and Volume Properties
  Accessible surface: 699.382  Positive charged surface: 389.075  Negative charged surface: 310.306  Volume: 383.875
  Hydrophobic surface: 347.507  Hydrophilic surface: 351.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs02516224
NCID-ZINC06006730