PUBCHEM-ZINC05158352

MMsINC code: MMs03214616

• Type: Neutral
• Formula: C₂₅H₄₀O₅
• SMILES: O1CC(O)C(O)C(O)C1OC(\C=C\C=C(\C)/C1CC(C(C)=C)C(CC1)(C=C)C)(C)C
• InChI: InChI=1/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3/b12-9+,17-10+/t18-,19+,20-,21-,22+,23-,25-/m1/s1

Potential Energy
Epot(MMFF94)=168.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.59 g/mol
• logS: -6.9173
• SlogP: 3.9078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715191
• Sterimol/B1: 2.63995
• Sterimol/B2: 4.87012
• Sterimol/B3: 5.35716
• Sterimol/B4: 6.35304
• Sterimol/L: 20.1213

Surface and Volume Properties

• Accessible surface: 730.337
• Positive charged surface: 511.849
• Negative charged surface: 218.488
• Volume: 438.25
• Hydrophobic surface: 500.87
• Hydrophilic surface: 229.467

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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