PUBCHEM-ZINC05408068

MMsINC code: MMs03258527

• Type: Neutral
• Formula: C₂₆H₄₀O₅
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(O)(COC(=O)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H40O5/c1-16(27)30-15-26(5,29)23-9-8-21-20-7-6-18-14-19(31-17(2)28)10-12-24(18,3)22(20)11-13-25(21,23)4/h6,19-23,29H,7-15H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=195.53 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.601 g/mol
• logS: -6.30767
• SlogP: 4.8112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540627
• Sterimol/B1: 2.97692
• Sterimol/B2: 3.63667
• Sterimol/B3: 4.39166
• Sterimol/B4: 5.2247
• Sterimol/L: 22.565

Surface and Volume Properties

• Accessible surface: 692.659
• Positive charged surface: 476.768
• Negative charged surface: 215.891
• Volume: 432
• Hydrophobic surface: 534.626
• Hydrophilic surface: 158.033

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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