MDPI-ZINC04268235

MMsINC code: MMs02186443

• Type: Neutral
• Formula: C₂₇H₃₆O₉
• SMILES: O1CC23C(CC(OC)C45C2C(OC(=O)C)CC(C(=C)C4=O)C5OC(=O)C)C(CCC3)(C)C1OC(=O)C
• InChI: InChI=1/C27H36O9/c1-13-17-10-18(34-14(2)28)21-26-9-7-8-25(5,24(33-12-26)36-16(4)30)19(26)11-20(32-6)27(21,22(13)31)23(17)35-15(3)29/h17-21,23-24H,1,7-12H2,2-6H3/t17-,18-,19+,20-,21-,23+,24+,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=153.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.576 g/mol
• logS: -3.67598
• SlogP: 2.7421
• Reactive groups: 1

Topological Properties

• Globularity: 0.306351
• Sterimol/B1: 2.19434
• Sterimol/B2: 4.3072
• Sterimol/B3: 6.4223
• Sterimol/B4: 11.0996
• Sterimol/L: 15.8154

Surface and Volume Properties

• Accessible surface: 723.651
• Positive charged surface: 479.415
• Negative charged surface: 244.236
• Volume: 464.5
• Hydrophobic surface: 559.694
• Hydrophilic surface: 163.957

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0