CHEMBLOCK-ZINC01233561

MMsINC code: MMs00517755

• Type: Ionized
• Formula: C₂₅H₁₉N₂O₄-
• SMILES: O=C([O-])c1cc(NC(=O)\C=C\c2ccccc2)cc(NC(=O)\C=C\c2ccccc2)c1
• InChI: InChI=1/C25H20N2O4/c28-23(13-11-18-7-3-1-4-8-18)26-21-15-20(25(30)31)16-22(17-21)27-24(29)14-12-19-9-5-2-6-10-19/h1-17H,(H,26,28)(H,27,29)(H,30,31)/p-1/b13-11+,14-12+

Potential Energy
Epot(MMFF94)=68.3657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.437 g/mol
• logS: -6.56635
• SlogP: 3.3539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0130231
• Sterimol/B1: 2.83858
• Sterimol/B2: 2.88116
• Sterimol/B3: 3.07957
• Sterimol/B4: 10.5438
• Sterimol/L: 22.7647

Surface and Volume Properties

• Accessible surface: 744.138
• Positive charged surface: 364.747
• Negative charged surface: 379.391
• Volume: 395.375
• Hydrophobic surface: 563.656
• Hydrophilic surface: 180.482

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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