NCID-ZINC04556810

MMsINC code: MMs02391212

• Type: Neutral
• Formula: C₂₆H₃₀O₈
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(C34C(CC1=O)C(OC3CC(OC4)=O)(C)C)CC2)C)C)c1ccoc1
• InChI: InChI=1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19+,20-,23-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=248.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.518 g/mol
• logS: -4.75825
• SlogP: 3.2329
• Reactive groups: 1

Topological Properties

• Globularity: 0.321569
• Sterimol/B1: 3.31046
• Sterimol/B2: 5.57199
• Sterimol/B3: 5.91248
• Sterimol/B4: 6.56711
• Sterimol/L: 14.8894

Surface and Volume Properties

• Accessible surface: 588.005
• Positive charged surface: 316.569
• Negative charged surface: 271.436
• Volume: 413.125
• Hydrophobic surface: 368.768
• Hydrophilic surface: 219.237

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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