MDPI-ZINC04268239

MMsINC code: MMs02186445

• Type: Neutral
• Formula: C₂₄H₃₄O₇
• 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/C24H34O7/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/h14-19,21,27,29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19+,21-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=184.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.529 g/mol
• logS: -3.62007
• SlogP: 2.1792
• Reactive groups: 1

Topological Properties

• Globularity: 0.45107
• Sterimol/B1: 2.58195
• Sterimol/B2: 2.62952
• Sterimol/B3: 7.29375
• Sterimol/B4: 8.22069
• Sterimol/L: 12.2094

Surface and Volume Properties

• Accessible surface: 580.624
• Positive charged surface: 398.602
• Negative charged surface: 182.022
• Volume: 405
• Hydrophobic surface: 401.708
• Hydrophilic surface: 178.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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