NCID-ZINC06019833

MMsINC code: MMs02518158

• Type: Neutral
• Formula: C₂₁H₂₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C1(OC(=O)C(=C1)C(O)C)C=C2)C(OC)=O
• InChI: InChI=1/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9-,12-,13+,14+,15+,16+,19+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=121.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.427 g/mol
• logS: -1.52055
• SlogP: -2.3789
• Reactive groups: 0

Topological Properties

• Globularity: 0.160134
• Sterimol/B1: 3.00654
• Sterimol/B2: 4.18239
• Sterimol/B3: 4.66587
• Sterimol/B4: 8.99296
• Sterimol/L: 15.9054

Surface and Volume Properties

• Accessible surface: 650.455
• Positive charged surface: 471.395
• Negative charged surface: 179.061
• Volume: 399.5
• Hydrophobic surface: 359.095
• Hydrophilic surface: 291.36

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0