NCID-ZINC05352332

MMsINC code: MMs02454286

• Type: Neutral
• Formula: C₂₁H₂₆O₁₀
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(C(CC3OC(=O)C4O)C(C)C(=O)C(O)=C1)C
• InChI: InChI=1/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h5,7-8,10,12-16,22,24-26H,4,6H2,1-3H3/t7-,8-,10+,12-,13-,14+,15+,16-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=217.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.429 g/mol
• logS: -1.93439
• SlogP: -1.1442
• Reactive groups: 1

Topological Properties

• Globularity: 0.168224
• Sterimol/B1: 3.62684
• Sterimol/B2: 4.43699
• Sterimol/B3: 5.49114
• Sterimol/B4: 6.44515
• Sterimol/L: 15.9612

Surface and Volume Properties

• Accessible surface: 580.129
• Positive charged surface: 394.456
• Negative charged surface: 185.674
• Volume: 366.125
• Hydrophobic surface: 287.393
• Hydrophilic surface: 292.736

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 11

Drug- and Lead-like Properties

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