ALFAAESAR-ZINC03860314

MMsINC code: MMs00024329

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-7.08728 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: 0.234696
• Sterimol/B1: 2.65287
• Sterimol/B2: 3.02235
• Sterimol/B3: 4.29078
• Sterimol/B4: 5.93894
• Sterimol/L: 10.5046

Surface and Volume Properties

• Accessible surface: 398.82
• Positive charged surface: 234.141
• Negative charged surface: 164.679
• Volume: 190.625
• Hydrophobic surface: 73.6999
• Hydrophilic surface: 325.1201

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