SIAL-ZINC04552305

MMsINC code: MMs03922525

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(C)C
• InChI: InChI=1/C26H30N4O5/c1-18(2)23(25(32)34-15-19-9-5-3-6-10-19)30-24(31)22(13-21-14-27-17-28-21)29-26(33)35-16-20-11-7-4-8-12-20/h3-12,14,17-18,22-23H,13,15-16H2,1-2H3,(H,27,28)(H,29,33)(H,30,31)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=110.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.549 g/mol
• logS: -5.27373
• SlogP: 3.66417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0486816
• Sterimol/B1: 2.87944
• Sterimol/B2: 4.86599
• Sterimol/B3: 5.66907
• Sterimol/B4: 7.56488
• Sterimol/L: 23.1568

Surface and Volume Properties

• Accessible surface: 810.386
• Positive charged surface: 513.848
• Negative charged surface: 296.537
• Volume: 458.25
• Hydrophobic surface: 604.557
• Hydrophilic surface: 205.829

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0