ANALYTICONDISCOVERY-ZINC04236686

MMsINC code: MMs00032557

• Type: Neutral
• Formula: C₂₄H₄₂N₂O₅
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCCC2)C1(CO)C)C
• InChI: InChI=1/C24H42N2O5/c1-4-12-25-22(30)31-20-10-11-23(2)17(15-21(29)26-13-6-5-7-14-26)18(28)8-9-19(23)24(20,3)16-27/h17-20,27-28H,4-16H2,1-3H3,(H,25,30)/t17-,18-,19-,20-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=160.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.609 g/mol
• logS: -2.79355
• SlogP: 3.0796
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711939
• Sterimol/B1: 3.16013
• Sterimol/B2: 4.30044
• Sterimol/B3: 4.96156
• Sterimol/B4: 5.235
• Sterimol/L: 21.9571

Surface and Volume Properties

• Accessible surface: 719.776
• Positive charged surface: 566.581
• Negative charged surface: 153.195
• Volume: 436.5
• Hydrophobic surface: 525.597
• Hydrophilic surface: 194.179

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