NCID-ZINC05808386

MMsINC code: MMs02498445

• Type: Neutral
• Formula: C₂₆H₃₂O₉
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C4C5(C(O)(CC(OC(=O)C)CC5O)CC3)C(OC4CC12C)=O
• InChI: InChI=1/C26H32O9/c1-13(27)34-15-9-19(28)26-21-17(5-7-24(26,31)10-15)25(32)8-6-16(14-3-4-20(29)33-12-14)23(25,2)11-18(21)35-22(26)30/h3-4,12,15-19,21,28,31-32H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,23+,24-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=214.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.533 g/mol
• logS: -3.44669
• SlogP: 1.2899
• Reactive groups: 0

Topological Properties

• Globularity: 0.130957
• Sterimol/B1: 2.74708
• Sterimol/B2: 3.54269
• Sterimol/B3: 6.04525
• Sterimol/B4: 6.32038
• Sterimol/L: 18.8902

Surface and Volume Properties

• Accessible surface: 656.031
• Positive charged surface: 395.679
• Negative charged surface: 260.352
• Volume: 430.125
• Hydrophobic surface: 396.285
• Hydrophilic surface: 259.746

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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