CHEMBRIDGE-ZINC02828507

MMsINC code: MMs00721605

• Type: Neutral
• Formula: C₂₆H₂₃N₃O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1cc([N+](=O)[O-])ccc1)Cc1ccccc1
• InChI: InChI=1/C26H23N3O6/c1-17-10-12-20(13-11-17)24(30)27-22(16-19-8-5-9-21(14-19)29(34)35)25(31)28-23(26(32)33)15-18-6-3-2-4-7-18/h2-14,16,23H,15H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b22-16+/t23-/m0/s1

Potential Energy
Epot(MMFF94)=153.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.485 g/mol
• logS: -7.13221
• SlogP: 3.48619
• Reactive groups: 0

Topological Properties

• Globularity: 0.0786668
• Sterimol/B1: 3.79351
• Sterimol/B2: 4.9809
• Sterimol/B3: 5.18137
• Sterimol/B4: 7.35708
• Sterimol/L: 18.426

Surface and Volume Properties

• Accessible surface: 680.294
• Positive charged surface: 371.633
• Negative charged surface: 308.661
• Volume: 432.75
• Hydrophobic surface: 499.944
• Hydrophilic surface: 180.35

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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: 0