ALFAAESAR-ZINC04073886

MMsINC code: MMs00024497

• Type: Ionized
• Formula: C₁₆H₁₅O₉-
• SMILES: O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
• InChI: InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=95.6081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.287 g/mol
• logS: -2.97266
• SlogP: -2.0548
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385572
• Sterimol/B1: 2.52842
• Sterimol/B2: 3.07649
• Sterimol/B3: 3.64233
• Sterimol/B4: 6.28554
• Sterimol/L: 15.6318

Surface and Volume Properties

• Accessible surface: 547.159
• Positive charged surface: 295.959
• Negative charged surface: 251.2
• Volume: 288.875
• Hydrophobic surface: 279.662
• Hydrophilic surface: 267.497

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1