ANALYTICONDISCOVERY-ZINC04236561

MMsINC code: MMs00032442

• Type: Neutral
• Formula: C₂₄H₄₂N₂O₅
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCC(CC2)C)C1(CO)C)C
• InChI: InChI=1/C24H42N2O5/c1-5-25-22(30)31-20-8-11-23(3)17(14-21(29)26-12-9-16(2)10-13-26)18(28)6-7-19(23)24(20,4)15-27/h16-20,27-28H,5-15H2,1-4H3,(H,25,30)/t17-,18-,19+,20-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=168.743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.609 g/mol
• logS: -3.107
• SlogP: 2.9355
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669408
• Sterimol/B1: 2.22427
• Sterimol/B2: 3.93898
• Sterimol/B3: 4.40408
• Sterimol/B4: 8.40074
• Sterimol/L: 21.2233

Surface and Volume Properties

• Accessible surface: 718.829
• Positive charged surface: 566.166
• Negative charged surface: 152.663
• Volume: 432.5
• Hydrophobic surface: 513.586
• Hydrophilic surface: 205.243

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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