MDPI-ZINC04268189

MMsINC code: MMs02186425

• Type: Neutral
• Formula: C₂₉H₄₀O₉
• SMILES: O1C2C34C(C5(C(CC3OC1(C)C)C(CCC5OC(=O)C)(C)C)C)C(OC(=O)C)CC2(OC(=O)C)C(=C)C4=O
• InChI: InChI=1/C29H40O9/c1-14-23(33)29-21-12-19-25(5,6)11-10-20(35-16(3)31)27(19,9)22(29)18(34-15(2)30)13-28(14,36-17(4)32)24(29)38-26(7,8)37-21/h18-22,24H,1,10-13H2,2-9H3/t18-,19-,20-,21-,22-,24-,27+,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=180.032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.63 g/mol
• logS: -5.8287
• SlogP: 3.6632
• Reactive groups: 1

Topological Properties

• Globularity: 0.299751
• Sterimol/B1: 2.09406
• Sterimol/B2: 4.47438
• Sterimol/B3: 8.17439
• Sterimol/B4: 8.60211
• Sterimol/L: 14.8199

Surface and Volume Properties

• Accessible surface: 700.959
• Positive charged surface: 443.987
• Negative charged surface: 256.973
• Volume: 497.375
• Hydrophobic surface: 522.752
• Hydrophilic surface: 178.207

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