FDA-ZINC03830557

MMsINC code: MMs01726456

• Type: Neutral
• Formula: C₂₂H₂₀O₁₃
• SMILES: O1C(C(O)C(O)C(O)C1CO)c1c(O)c(O)c2c(c1O)C(=O)c1c(cc(O)c(C(O)=O)c1C)C2=O
• InChI: InChI=1/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=181.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.389 g/mol
• logS: -2.3354
• SlogP: -1.09858
• Reactive groups: 0

Topological Properties

• Globularity: 0.076323
• Sterimol/B1: 1.99546
• Sterimol/B2: 4.5145
• Sterimol/B3: 4.88762
• Sterimol/B4: 7.56586
• Sterimol/L: 18.3753

Surface and Volume Properties

• Accessible surface: 673.566
• Positive charged surface: 449.68
• Negative charged surface: 223.886
• Volume: 390.625
• Hydrophobic surface: 239.046
• Hydrophilic surface: 434.52

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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