NCID-ZINC05706736

MMsINC code: MMs02487463

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C26H26N2O6/c29-21-13-11-19(12-14-21)15-22(28-26(33)34-17-20-9-5-2-6-10-20)24(30)27-23(25(31)32)16-18-7-3-1-4-8-18/h1-14,22-23,29H,15-17H2,(H,27,30)(H,28,33)(H,31,32)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=97.9686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.502 g/mol
• logS: -5.07303
• SlogP: 3.30814
• Reactive groups: 0

Topological Properties

• Globularity: 0.113908
• Sterimol/B1: 2.61499
• Sterimol/B2: 5.49397
• Sterimol/B3: 6.90278
• Sterimol/B4: 7.52899
• Sterimol/L: 17.9329

Surface and Volume Properties

• Accessible surface: 748.951
• Positive charged surface: 430.517
• Negative charged surface: 318.433
• Volume: 439.5
• Hydrophobic surface: 539.798
• Hydrophilic surface: 209.153

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1