NCID-ZINC05395943

MMsINC code: MMs02459300

• Type: Neutral
• Formula: C₂₀H₂₆O₆
• SMILES: O1C2\C=C(\CC(O)\C=C(\CC(OC(=O)\C(=C\C)\C)C2C(=C)C1=O)/CO)/C
• InChI: InChI=1/C20H26O6/c1-5-12(3)19(23)25-17-9-14(10-21)8-15(22)6-11(2)7-16-18(17)13(4)20(24)26-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-7-,12-5+,14-8+/t15-,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=169.59 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.422 g/mol
• logS: -2.52083
• SlogP: 1.9819
• Reactive groups: 0

Topological Properties

• Globularity: 0.246943
• Sterimol/B1: 3.3405
• Sterimol/B2: 5.63053
• Sterimol/B3: 5.922
• Sterimol/B4: 6.35535
• Sterimol/L: 14.6345

Surface and Volume Properties

• Accessible surface: 578.411
• Positive charged surface: 362.332
• Negative charged surface: 216.079
• Volume: 346.625
• Hydrophobic surface: 338.45
• Hydrophilic surface: 239.961

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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