NCID-ZINC05839326

MMsINC code: MMs02505280

• 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)=187.202 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: 0.169452
• Sterimol/B1: 2.43266
• Sterimol/B2: 5.13455
• Sterimol/B3: 5.97762
• Sterimol/B4: 6.44017
• Sterimol/L: 17.6571

Surface and Volume Properties

• Accessible surface: 699.472
• Positive charged surface: 478.999
• Negative charged surface: 220.473
• Volume: 460
• Hydrophobic surface: 502.541
• Hydrophilic surface: 196.931

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