CHEMDIV-ZINC02132897

MMsINC code: MMs00871018

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₆
• SMILES: O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCCC(N)C(O)=O)=CC=3)C(NC)CCc2cc1OC
• InChI: InChI=1/C26H35N3O6/c1-28-19-10-8-15-13-22(33-2)24(34-3)25(35-4)23(15)16-9-11-20(21(30)14-17(16)19)29-12-6-5-7-18(27)26(31)32/h9,11,13-14,18-19,28H,5-8,10,12,27H2,1-4H3,(H,29,30)(H,31,32)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=200.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.581 g/mol
• logS: -3.80399
• SlogP: 2.19477
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711746
• Sterimol/B1: 2.42924
• Sterimol/B2: 2.87489
• Sterimol/B3: 5.96684
• Sterimol/B4: 9.87148
• Sterimol/L: 22.0539

Surface and Volume Properties

• Accessible surface: 803.236
• Positive charged surface: 634.225
• Negative charged surface: 169.011
• Volume: 467.625
• Hydrophobic surface: 567.829
• Hydrophilic surface: 235.407

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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