ACROSORGANICS-ZINC04099037

MMsINC code: MMs00016628

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=210.469 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: 0.0540242
• Sterimol/B1: 2.21886
• Sterimol/B2: 3.02628
• Sterimol/B3: 4.86237
• Sterimol/B4: 7.90884
• Sterimol/L: 17.6754

Surface and Volume Properties

• Accessible surface: 665.652
• Positive charged surface: 446.452
• Negative charged surface: 219.2
• Volume: 387.75
• Hydrophobic surface: 234.537
• Hydrophilic surface: 431.115

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