AURORAFEINCHEMIE-ZINC04090201

MMsINC code: MMs00468515

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₆
• SMILES: O=C1N(CCCCCC(=O)NC(C(O)C)C(O)=O)C(=O)N2C1Cc1c(C2)cccc1
• InChI: InChI=1/C21H27N3O6/c1-13(25)18(20(28)29)22-17(26)9-3-2-6-10-23-19(27)16-11-14-7-4-5-8-15(14)12-24(16)21(23)30/h4-5,7-8,13,16,18,25H,2-3,6,9-12H2,1H3,(H,22,26)(H,28,29)/t13-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=49.3093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.462 g/mol
• logS: -2.66058
• SlogP: 1.15247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520303
• Sterimol/B1: 2.48686
• Sterimol/B2: 4.32554
• Sterimol/B3: 5.07329
• Sterimol/B4: 5.77303
• Sterimol/L: 21.388

Surface and Volume Properties

• Accessible surface: 718.726
• Positive charged surface: 477.443
• Negative charged surface: 241.283
• Volume: 387.875
• Hydrophobic surface: 458.955
• Hydrophilic surface: 259.771

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1