MDPI-ZINC04268170

MMsINC code: MMs02186411

• Type: Neutral
• Formula: C₃₀H₄₀O₁₁
• SMILES: O(C(=O)C)C12CC(OC(=O)C)C3C(C1OC(=O)C)(C(=O)C2=C)C(OC(=O)C)CC1C3(C)C(OC(=O)C)CCC1(C)C
• InChI: InChI=1/C30H40O11/c1-14-25(36)30-23(39-17(4)33)12-21-27(7,8)11-10-22(38-16(3)32)28(21,9)24(30)20(37-15(2)31)13-29(14,41-19(6)35)26(30)40-18(5)34/h20-24,26H,1,10-13H2,2-9H3/t20-,21-,22-,23-,24+,26+,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=176.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.639 g/mol
• logS: -5.51526
• SlogP: 3.0065
• Reactive groups: 1

Topological Properties

• Globularity: 0.37819
• Sterimol/B1: 2.16205
• Sterimol/B2: 5.91141
• Sterimol/B3: 8.07088
• Sterimol/B4: 8.98852
• Sterimol/L: 14.922

Surface and Volume Properties

• Accessible surface: 769.307
• Positive charged surface: 466.295
• Negative charged surface: 303.011
• Volume: 526.625
• Hydrophobic surface: 582.576
• Hydrophilic surface: 186.731

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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