NCID-ZINC05662860

MMsINC code: MMs02483837

• Type: Neutral
• Formula: C₂₀H₂₆O₆
• SMILES: O1C2\C=C(/CC(O)\C=C(\CC(OC(=O)C(C(O)C)=C)C2C(=C)C1=O)/C)\C
• InChI: InChI=1/C20H26O6/c1-10-6-15(22)7-11(2)9-17-18(13(4)20(24)26-17)16(8-10)25-19(23)12(3)14(5)21/h6,9,14-18,21-22H,3-4,7-8H2,1-2,5H3/b10-6-,11-9+/t14-,15+,16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=136.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.422 g/mol
• logS: -2.83109
• SlogP: 1.9803
• Reactive groups: 0

Topological Properties

• Globularity: 0.185515
• Sterimol/B1: 3.157
• Sterimol/B2: 5.15896
• Sterimol/B3: 6.02881
• Sterimol/B4: 6.18579
• Sterimol/L: 13.489

Surface and Volume Properties

• Accessible surface: 554.078
• Positive charged surface: 335.128
• Negative charged surface: 218.95
• Volume: 348
• Hydrophobic surface: 294.468
• Hydrophilic surface: 259.61

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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