FDA-ZINC03830555

MMsINC code: MMs01726452

• 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)=183.75 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: 0.0908903
• Sterimol/B1: 2.09919
• Sterimol/B2: 4.82619
• Sterimol/B3: 5.1048
• Sterimol/B4: 8.58751
• Sterimol/L: 16.586

Surface and Volume Properties

• Accessible surface: 675.075
• Positive charged surface: 455.418
• Negative charged surface: 219.656
• Volume: 389.625
• Hydrophobic surface: 247.259
• Hydrophilic surface: 427.816

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