FDA-ZINC03831102

MMsINC code: MMs01726995

• Type: Neutral
• Formula: C₃₃H₄₉NO₁₀S
• 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)/t21-,23-,24+,26+,30-,31+,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=184.91 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 651.818 g/mol
• logS: -5.76778
• SlogP: 2.4756
• Reactive groups: 1

Topological Properties

• Globularity: 0.0420027
• Sterimol/B1: 2.41998
• Sterimol/B2: 4.83672
• Sterimol/B3: 7.14461
• Sterimol/B4: 8.2421
• Sterimol/L: 26.3886

Surface and Volume Properties

• Accessible surface: 968.533
• Positive charged surface: 655.35
• Negative charged surface: 313.183
• Volume: 600.875
• Hydrophobic surface: 631.247
• Hydrophilic surface: 337.286

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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