NCID-ZINC05839323

MMsINC code: MMs02505279

• Type: Neutral
• Formula: C₂₆H₄₀O₇
• SMILES: O1C2CC(C)C(OC(=O)\C=C(/CC)\C)C1(O)C(O)C1(OC(CC1)C(\C=C\C(C)C2=O)(C)C)C
• InChI: InChI=1/C26H40O7/c1-8-15(2)13-20(27)31-22-17(4)14-18-21(28)16(3)9-11-24(5,6)19-10-12-25(7,33-19)23(29)26(22,30)32-18/h9,11,13,16-19,22-23,29-30H,8,10,12,14H2,1-7H3/b11-9+,15-13+/t16-,17-,18-,19+,22-,23+,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=200.385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.599 g/mol
• logS: -4.59602
• SlogP: 3.4679
• Reactive groups: 0

Topological Properties

• Globularity: 0.104785
• Sterimol/B1: 2.82963
• Sterimol/B2: 3.17395
• Sterimol/B3: 5.00978
• Sterimol/B4: 8.34475
• Sterimol/L: 17.1185

Surface and Volume Properties

• Accessible surface: 691.177
• Positive charged surface: 477.424
• Negative charged surface: 213.753
• Volume: 459.75
• Hydrophobic surface: 505.72
• Hydrophilic surface: 185.457

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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