IBS-ZINC01816817

MMsINC code: MMs01776887

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₆
• SMILES: O(C)c1ccc(cc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H33N3O6/c1-7-28(8-2)13-14-29-22(17-9-11-18(34-5)12-10-17)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-12,22,27,30H,7-8,13-14H2,1-6H3/b23-20+/t22-/m0/s1

Potential Energy
Epot(MMFF94)=103.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.565 g/mol
• logS: -3.91702
• SlogP: 3.28574
• Reactive groups: 1

Topological Properties

• Globularity: 0.0912061
• Sterimol/B1: 3.99411
• Sterimol/B2: 4.7545
• Sterimol/B3: 5.71479
• Sterimol/B4: 9.82412
• Sterimol/L: 20.0394

Surface and Volume Properties

• Accessible surface: 800.588
• Positive charged surface: 584.09
• Negative charged surface: 216.497
• Volume: 471
• Hydrophobic surface: 594.975
• Hydrophilic surface: 205.613

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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