ANALYTICONDISCOVERY-ZINC04236564

MMsINC code: MMs00032445

• Type: Neutral
• Formula: C₂₃H₄₀N₂O₆
• SMILES: O(C(=O)NCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
• InChI: InChI=1/C23H40N2O6/c1-4-24-21(30)31-19-9-10-22(2)16(12-20(29)25-11-5-6-15(25)13-26)17(28)7-8-18(22)23(19,3)14-27/h15-19,26-28H,4-14H2,1-3H3,(H,24,30)/t15-,16+,17+,18+,19+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=176.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.581 g/mol
• logS: -2.18747
• SlogP: 1.6603
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887875
• Sterimol/B1: 4.1545
• Sterimol/B2: 4.16382
• Sterimol/B3: 4.62706
• Sterimol/B4: 5.24089
• Sterimol/L: 20.6717

Surface and Volume Properties

• Accessible surface: 708.994
• Positive charged surface: 562.819
• Negative charged surface: 146.176
• Volume: 424.25
• Hydrophobic surface: 482.121
• Hydrophilic surface: 226.873

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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