MDPI-ZINC04293046

MMsINC code: MMs02187036

• Type: Neutral
• Formula: C₂₉H₄₄O₆
• SMILES: O(C(=O)C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)C=CC1CC(OC(=O)C)CCC12C
• InChI: InChI=1/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h8-9,17,20-26H,7,10-16H2,1-6H3/t17-,20+,21+,22+,23-,24-,25+,26-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=207.527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.665 g/mol
• logS: -6.1211
• SlogP: 5.4839
• Reactive groups: 1

Topological Properties

• Globularity: 0.275617
• Sterimol/B1: 3.60168
• Sterimol/B2: 4.49788
• Sterimol/B3: 6.71278
• Sterimol/B4: 8.48541
• Sterimol/L: 14.5862

Surface and Volume Properties

• Accessible surface: 731.743
• Positive charged surface: 516.234
• Negative charged surface: 215.508
• Volume: 489.125
• Hydrophobic surface: 576.904
• Hydrophilic surface: 154.839

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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