PUBCHEM-ZINC04104848

MMsINC code: MMs03092041

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=196.329 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: 0.0595488
• Sterimol/B1: 2.69787
• Sterimol/B2: 3.15849
• Sterimol/B3: 4.67844
• Sterimol/B4: 6.12349
• Sterimol/L: 21.4263

Surface and Volume Properties

• Accessible surface: 683.954
• Positive charged surface: 472.015
• Negative charged surface: 211.939
• Volume: 431.375
• Hydrophobic surface: 530.338
• Hydrophilic surface: 153.616

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