NCID-ZINC05641278

MMsINC code: MMs02482207

• Type: Neutral
• Formula: C₂₁H₂₆O₆
• SMILES: O1C2\C=C(/CC\C=C(/CC(OC(=O)\C=C(/CC)\C)C2C(=C)C1=O)\C)\C(O)=O
• InChI: InChI=1/C21H26O6/c1-5-12(2)10-18(22)26-16-9-13(3)7-6-8-15(20(23)24)11-17-19(16)14(4)21(25)27-17/h7,10-11,16-17,19H,4-6,8-9H2,1-3H3,(H,23,24)/b12-10+,13-7+,15-11-/t16-,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=58.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.433 g/mol
• logS: -3.94579
• SlogP: 3.4935
• Reactive groups: 0

Topological Properties

• Globularity: 0.184434
• Sterimol/B1: 3.90266
• Sterimol/B2: 4.02896
• Sterimol/B3: 4.49352
• Sterimol/B4: 6.89635
• Sterimol/L: 13.6913

Surface and Volume Properties

• Accessible surface: 601.252
• Positive charged surface: 365.064
• Negative charged surface: 236.188
• Volume: 366.75
• Hydrophobic surface: 374.996
• Hydrophilic surface: 226.256

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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