ALFAAESAR-ZINC02504274

MMsINC code: MMs00023191

• Type: Neutral
• Formula: C₉H₁₀O₈
• SMILES: OC(=O)C1C(C(O)=O)C(CC1C(O)=O)C(O)=O
• InChI: InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t2-,3+,4-,5+

Potential Energy
Epot(MMFF94)=14.8825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.171 g/mol
• logS: 1.04957
• SlogP: -0.8067
• Reactive groups: 0

Topological Properties

• Globularity: 0.201996
• Sterimol/B1: 2.57358
• Sterimol/B2: 3.07553
• Sterimol/B3: 3.60119
• Sterimol/B4: 6.07805
• Sterimol/L: 11.3687

Surface and Volume Properties

• Accessible surface: 387.51
• Positive charged surface: 237.624
• Negative charged surface: 149.886
• Volume: 186.125
• Hydrophobic surface: 96.629
• Hydrophilic surface: 290.881

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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