NCID-ZINC01656424

MMsINC code: MMs02294926

• 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)=85.9142 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: 0.251323
• Sterimol/B1: 2.85704
• Sterimol/B2: 2.938
• Sterimol/B3: 3.78532
• Sterimol/B4: 4.9899
• Sterimol/L: 10.4687

Surface and Volume Properties

• Accessible surface: 327.808
• Positive charged surface: 108.119
• Negative charged surface: 219.689
• Volume: 144.75
• Hydrophobic surface: 41.3914
• Hydrophilic surface: 286.4166

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