PUBCHEM-ZINC05832185

MMsINC code: MMs03406093

• Type: Neutral
• Formula: C₂₀H₂₄O₆
• SMILES: O1C2C(C(=C)C1=O)C(O)C(OC(=O)\C(=C/C)\C)C(C1C2C(=CC1=O)C)C
• InChI: InChI=1/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6-/t10-,13+,14+,15-,16+,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=149.501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.406 g/mol
• logS: -2.84081
• SlogP: 1.7342
• Reactive groups: 1

Topological Properties

• Globularity: 0.103735
• Sterimol/B1: 2.31658
• Sterimol/B2: 4.55562
• Sterimol/B3: 5.07576
• Sterimol/B4: 6.6761
• Sterimol/L: 15.1707

Surface and Volume Properties

• Accessible surface: 562.475
• Positive charged surface: 339.694
• Negative charged surface: 222.781
• Volume: 338.125
• Hydrophobic surface: 378.659
• Hydrophilic surface: 183.816

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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