MDPI-ZINC04293113

MMsINC code: MMs02187092

• Type: Neutral
• Formula: C₂₆H₄₀O₆
• SMILES: O1CCOC12CC1CC(O)C3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C1(CC2)C
• InChI: InChI=1/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18+,19-,20+,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=164.693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.6 g/mol
• logS: -4.8791
• SlogP: 4.0391
• Reactive groups: 0

Topological Properties

• Globularity: 0.110144
• Sterimol/B1: 2.36742
• Sterimol/B2: 4.11743
• Sterimol/B3: 6.18057
• Sterimol/B4: 6.61517
• Sterimol/L: 17.6878

Surface and Volume Properties

• Accessible surface: 643.133
• Positive charged surface: 463.762
• Negative charged surface: 179.372
• Volume: 432
• Hydrophobic surface: 437.441
• Hydrophilic surface: 205.692

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1