NCID-ZINC05641711

MMsINC code: MMs02482448

• Type: Neutral
• Formula: C₂₆H₂₈O₉
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(C34C(C(=O)C1=O)C(OC3CC(OC4)=O)(C)C)CC2)C)C)c1ccoc1
• InChI: InChI=1/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17,19-20H,5,7,9,11H2,1-4H3/t13-,14-,17+,19+,20-,23-,24+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=244.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.501 g/mol
• logS: -4.88783
• SlogP: 2.4119
• Reactive groups: 1

Topological Properties

• Globularity: 0.238783
• Sterimol/B1: 4.13697
• Sterimol/B2: 5.1178
• Sterimol/B3: 5.89677
• Sterimol/B4: 6.01012
• Sterimol/L: 15.2267

Surface and Volume Properties

• Accessible surface: 611.424
• Positive charged surface: 301.845
• Negative charged surface: 309.579
• Volume: 417.625
• Hydrophobic surface: 344.719
• Hydrophilic surface: 266.705

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• 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