ANALYTICONDISCOVERY-ZINC04236587

MMsINC code: MMs00032466

• Type: Neutral
• Formula: C₂₄H₄₀N₂O₆
• SMILES: O(C(=O)NCC=C)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
• InChI: InChI=1/C24H40N2O6/c1-4-11-25-22(31)32-20-9-10-23(2)17(13-21(30)26-12-5-6-16(26)14-27)18(29)7-8-19(23)24(20,3)15-28/h4,16-20,27-29H,1,5-15H2,2-3H3,(H,25,31)/t16-,17+,18+,19+,20+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=175.907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.592 g/mol
• logS: -2.35649
• SlogP: 1.8264
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838769
• Sterimol/B1: 2.29437
• Sterimol/B2: 3.94937
• Sterimol/B3: 5.96736
• Sterimol/B4: 5.97344
• Sterimol/L: 21.5429

Surface and Volume Properties

• Accessible surface: 731.46
• Positive charged surface: 557.925
• Negative charged surface: 173.535
• Volume: 439.875
• Hydrophobic surface: 465.168
• Hydrophilic surface: 266.292

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