NCID-ZINC01656423

MMsINC code: MMs02294924

• Type: Ionized
• Formula: C₆H₅O₈-3
• SMILES: OC(C(O)C(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t3-,6+/m0/s1

Potential Energy
Epot(MMFF94)=87.3906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.098 g/mol
• logS: 0.16375
• SlogP: -6.2818
• Reactive groups: 0

Topological Properties

• Globularity: 0.314992
• Sterimol/B1: 2.55959
• Sterimol/B2: 3.25891
• Sterimol/B3: 3.78085
• Sterimol/B4: 4.83618
• Sterimol/L: 10.4951

Surface and Volume Properties

• Accessible surface: 324.979
• Positive charged surface: 103.126
• Negative charged surface: 221.852
• Volume: 145.25
• Hydrophobic surface: 44.7935
• Hydrophilic surface: 280.1855

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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