FDA-ZINC03831104

MMsINC code: MMs01727000

• Type: Ionized
• Formula: C₃₃H₄₈NO₁₀S-
• SMILES: S(=O)(=O)([O-])CCN(C(=O)CCCCCCC(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)=O)C
• InChI: InChI=1/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/p-1/t21-,23+,24+,26+,30-,31+,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=114.672 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 650.81 g/mol
• logS: -5.8393
• SlogP: 2.6987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0277399
• Sterimol/B1: 2.38145
• Sterimol/B2: 5.76083
• Sterimol/B3: 6.14113
• Sterimol/B4: 6.45317
• Sterimol/L: 28.9193

Surface and Volume Properties

• Accessible surface: 987.324
• Positive charged surface: 650.228
• Negative charged surface: 337.095
• Volume: 608.5
• Hydrophobic surface: 652.771
• Hydrophilic surface: 334.553

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0