PUBCHEM-ZINC06565770

MMsINC code: MMs03800825

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₅
• SMILES: o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CCO)/CC(CC1=O)c1ccccc1
• InChI: InChI=1/C24H26N2O5/c27-12-11-25-18-13-16(15-5-2-1-3-6-15)14-21(30)23(18)20(29)10-9-17-24-19(28)7-4-8-22(24)31-26-17/h1-3,5-6,16,23,27H,4,7-14H2/b25-18-/t16-,23-/m1/s1

Potential Energy
Epot(MMFF94)=89.2731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.481 g/mol
• logS: -3.08586
• SlogP: 2.89144
• Reactive groups: 1

Topological Properties

• Globularity: 0.0755146
• Sterimol/B1: 2.36721
• Sterimol/B2: 3.60884
• Sterimol/B3: 4.6222
• Sterimol/B4: 11.0978
• Sterimol/L: 17.895

Surface and Volume Properties

• Accessible surface: 698.858
• Positive charged surface: 451.705
• Negative charged surface: 247.153
• Volume: 401.75
• Hydrophobic surface: 546.636
• Hydrophilic surface: 152.222

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 1