NIH-ZINC06498806

MMsINC code: MMs02537874

• Type: Ionized
• Formula: C₂₆H₃₄N₃O₆+
• SMILES: O(C)c1ccccc1C\1N(CC[NH+](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(17-11-9-10-12-18(17)34-5)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/p+1/b23-20-/t22-/m1/s1

Potential Energy
Epot(MMFF94)=72.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.573 g/mol
• logS: -3.89263
• SlogP: 1.86864
• Reactive groups: 1

Topological Properties

• Globularity: 0.18366
• Sterimol/B1: 2.4594
• Sterimol/B2: 4.65757
• Sterimol/B3: 5.90801
• Sterimol/B4: 9.47103
• Sterimol/L: 17.3416

Surface and Volume Properties

• Accessible surface: 718.614
• Positive charged surface: 514.039
• Negative charged surface: 204.575
• Volume: 479
• Hydrophobic surface: 506.016
• Hydrophilic surface: 212.598

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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