NCID-ZINC04409868

MMsINC code: MMs02385457

• Type: Neutral
• Formula: C₂₂H₂₀O₁₄
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(O)c(O)c2c(c1O)C(=O)c1c(cc(O)c(C(O)=O)c1C)C2=O
• InChI: InChI=1/C22H20O14/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,13+,17+,19+,22+/m0/s1

Potential Energy
Epot(MMFF94)=193.787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.388 g/mol
• logS: -2.29295
• SlogP: -1.53028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784409
• Sterimol/B1: 2.38248
• Sterimol/B2: 3.83973
• Sterimol/B3: 4.10318
• Sterimol/B4: 7.63159
• Sterimol/L: 18.5265

Surface and Volume Properties

• Accessible surface: 692.794
• Positive charged surface: 467.29
• Negative charged surface: 225.504
• Volume: 399.125
• Hydrophobic surface: 254.575
• Hydrophilic surface: 438.219

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0