NCID-ZINC06019842

MMsINC code: MMs02518166

• Type: Neutral
• Formula: C₂₀H₂₄O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C1(OC(=O)C(=C1)C(O)C)C=C2)C(O)=O
• InChI: InChI=1/C20H24O12/c1-7(22)9-4-20(32-17(9)28)3-2-8-10(16(26)27)6-29-18(12(8)20)31-19-15(25)14(24)13(23)11(5-21)30-19/h2-4,6-8,11-15,18-19,21-25H,5H2,1H3,(H,26,27)/t7-,8+,11-,12+,13+,14+,15-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=97.5384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.4 g/mol
• logS: -1.10822
• SlogP: -2.4673
• Reactive groups: 0

Topological Properties

• Globularity: 0.135164
• Sterimol/B1: 2.27703
• Sterimol/B2: 3.40167
• Sterimol/B3: 4.75037
• Sterimol/B4: 10.3279
• Sterimol/L: 13.3333

Surface and Volume Properties

• Accessible surface: 636.024
• Positive charged surface: 436.215
• Negative charged surface: 199.809
• Volume: 376.875
• Hydrophobic surface: 283.831
• Hydrophilic surface: 352.193

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0