NCID-ZINC06001834

MMsINC code: MMs02514234

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₈
• SMILES: OC(=O)C(\N=C(\C(=N\C(CCC(O)=O)C(O)=O)\c1ccccc1)/c1ccccc1)CCC(O)=O
• InChI: InChI=1/C24H24N2O8/c27-19(28)13-11-17(23(31)32)25-21(15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)26-18(24(33)34)12-14-20(29)30/h1-10,17-18H,11-14H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b25-21-,26-22-/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=108.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.462 g/mol
• logS: -4.12932
• SlogP: 2.601
• Reactive groups: 0

Topological Properties

• Globularity: 0.394749
• Sterimol/B1: 2.39903
• Sterimol/B2: 3.2533
• Sterimol/B3: 8.88183
• Sterimol/B4: 9.03413
• Sterimol/L: 15.61

Surface and Volume Properties

• Accessible surface: 673.003
• Positive charged surface: 396.142
• Negative charged surface: 276.861
• Volume: 424.625
• Hydrophobic surface: 361.393
• Hydrophilic surface: 311.61

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• 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: 0