PUBCHEM-ZINC06505263

MMsINC code: MMs03774362

• Type: Ionized
• Formula: C₁₈H₁₄N₂O₈-2
• SMILES: Oc1cc2CC(/[N+](/c2cc1O)=C/C=C/1\CC(N=C(C\1)C(=O)[O-])C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-2,6-7,10,13H,3-5H2,(H4-,21,22,23,24,25,26,27,28)/p-2/b8-1+,20-2-/t10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=114.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.316 g/mol
• logS: -2.49439
• SlogP: -3.48323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672086
• Sterimol/B1: 3.35325
• Sterimol/B2: 4.50181
• Sterimol/B3: 5.39595
• Sterimol/B4: 6.05131
• Sterimol/L: 16.0772

Surface and Volume Properties

• Accessible surface: 590.678
• Positive charged surface: 285.592
• Negative charged surface: 305.086
• Volume: 321
• Hydrophobic surface: 223.017
• Hydrophilic surface: 367.661

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 6
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1