NCID-ZINC01679105

MMsINC code: MMs02313717

• Type: Neutral
• Formula: C₁₅H₁₂N₂O₈
• SMILES: OC(=O)c1c(NC(=O)\C=C/C(O)=O)cccc1NC(=O)\C=C/C(O)=O
• InChI: InChI=1/C15H12N2O8/c18-10(4-6-12(20)21)16-8-2-1-3-9(14(8)15(24)25)17-11(19)5-7-13(22)23/h1-7H,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b6-4-,7-5-

Potential Energy
Epot(MMFF94)=108.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.267 g/mol
• logS: -2.76178
• SlogP: 0.5434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0447786
• Sterimol/B1: 2.097
• Sterimol/B2: 2.5029
• Sterimol/B3: 4.70747
• Sterimol/B4: 7.22835
• Sterimol/L: 17.3354

Surface and Volume Properties

• Accessible surface: 573.562
• Positive charged surface: 300.849
• Negative charged surface: 272.713
• Volume: 285.375
• Hydrophobic surface: 254.043
• Hydrophilic surface: 319.519

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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