ANALYTICONDISCOVERY-ZINC04236633

MMsINC code: MMs00032510

• Type: Neutral
• Formula: C₂₄H₄₂N₂O₆
• SMILES: O(C(=O)NC(C)C)C1CCC2(C(CCC(O)C2CC(=O)N2CCCC2CO)C1(CO)C)C
• InChI: InChI=1/C24H42N2O6/c1-15(2)25-22(31)32-20-9-10-23(3)17(12-21(30)26-11-5-6-16(26)13-27)18(29)7-8-19(23)24(20,4)14-28/h15-20,27-29H,5-14H2,1-4H3,(H,25,31)/t16-,17+,18+,19-,20+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=184.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.608 g/mol
• logS: -2.51468
• SlogP: 2.0488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853007
• Sterimol/B1: 2.24882
• Sterimol/B2: 3.32042
• Sterimol/B3: 4.80429
• Sterimol/B4: 8.29173
• Sterimol/L: 19.6918

Surface and Volume Properties

• Accessible surface: 740.618
• Positive charged surface: 580.203
• Negative charged surface: 160.415
• Volume: 443
• Hydrophobic surface: 505.064
• Hydrophilic surface: 235.554

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