IBS-ZINC01897401

MMsINC code: MMs01780087

• Type: Ionized
• Formula: C₂₅H₂₁N₂O₄-
• SMILES: O=C(N\C(=C/c1ccccc1)\C(=O)NC(CC(=O)[O-])c1ccccc1)c1ccccc1
• InChI: InChI=1/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/p-1/b22-16-/t21-/m1/s1

Potential Energy
Epot(MMFF94)=76.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.453 g/mol
• logS: -5.94896
• SlogP: 2.5505
• Reactive groups: 0

Topological Properties

• Globularity: 0.106238
• Sterimol/B1: 2.5438
• Sterimol/B2: 3.32857
• Sterimol/B3: 5.29888
• Sterimol/B4: 10.3553
• Sterimol/L: 14.6875

Surface and Volume Properties

• Accessible surface: 700.639
• Positive charged surface: 368.589
• Negative charged surface: 332.05
• Volume: 403.25
• Hydrophobic surface: 571.927
• Hydrophilic surface: 128.712

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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