MDPI-ZINC04268160

MMsINC code: MMs02186405

• Type: Neutral
• Formula: C₂₄H₃₆O₇
• SMILES: O(C(=O)C)C1CCC(C2CC(O)C34C(C12C)C(OC(=O)C)CC(C(C)C3=O)C4O)(C)C
• InChI: InChI=1/C24H36O7/c1-11-14-9-15(30-12(2)25)19-23(6)16(10-17(27)24(19,20(11)28)21(14)29)22(4,5)8-7-18(23)31-13(3)26/h11,14-19,21,27,29H,7-10H2,1-6H3/t11-,14-,15+,16+,17-,18-,19-,21-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=184.133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.545 g/mol
• logS: -3.51779
• SlogP: 2.2591
• Reactive groups: 0

Topological Properties

• Globularity: 0.473281
• Sterimol/B1: 4.08102
• Sterimol/B2: 4.23984
• Sterimol/B3: 6.14348
• Sterimol/B4: 7.33395
• Sterimol/L: 12.7616

Surface and Volume Properties

• Accessible surface: 599.049
• Positive charged surface: 412.226
• Negative charged surface: 186.823
• Volume: 410.75
• Hydrophobic surface: 418.125
• Hydrophilic surface: 180.924

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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