NCID-ZINC05665261

MMsINC code: MMs02485722

• Type: Neutral
• Formula: C₂₀H₂₆O₆
• SMILES: O1C2\C=C(\C)/C(O)\C=C/C(O)(CC(OC(=O)\C(=C\C)\C)C2C(=C)C1=O)C
• InChI: InChI=1/C20H26O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h6-9,14-17,21,24H,4,10H2,1-3,5H3/b8-7-,11-6+,12-9+/t14-,15+,16-,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=115.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.422 g/mol
• logS: -2.96293
• SlogP: 1.9803
• Reactive groups: 0

Topological Properties

• Globularity: 0.132167
• Sterimol/B1: 3.18114
• Sterimol/B2: 3.83177
• Sterimol/B3: 4.87722
• Sterimol/B4: 8.2501
• Sterimol/L: 14.8911

Surface and Volume Properties

• Accessible surface: 576.101
• Positive charged surface: 360.079
• Negative charged surface: 216.021
• Volume: 350.25
• Hydrophobic surface: 368.217
• Hydrophilic surface: 207.884

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