IBS-ZINC03881814

MMsINC code: MMs01871424

• 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)=207.754 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: 0.0542045
• Sterimol/B1: 2.16371
• Sterimol/B2: 3.02727
• Sterimol/B3: 4.91018
• Sterimol/B4: 7.80906
• Sterimol/L: 17.6811

Surface and Volume Properties

• Accessible surface: 658.6
• Positive charged surface: 436.637
• Negative charged surface: 221.963
• Volume: 389.25
• Hydrophobic surface: 231.275
• Hydrophilic surface: 427.325

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