MAYBRIDGE-ZINC00161360

MMsINC code: MMs02144216

• Type: Ionized
• Formula: C₈H₅O₈-3
• SMILES: OC(=O)C1C(C(=O)[O-])C(C(=O)[O-])C1C(=O)[O-]
• InChI: InChI=1/C8H8O8/c9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-3/t1-,2+,3-,4+

Potential Energy
Epot(MMFF94)=45.3352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.12 g/mol
• logS: 0.46999
• SlogP: -5.2009
• Reactive groups: 0

Topological Properties

• Globularity: 0.381371
• Sterimol/B1: 2.58805
• Sterimol/B2: 4.58507
• Sterimol/B3: 4.83724
• Sterimol/B4: 4.83729
• Sterimol/L: 9.94505

Surface and Volume Properties

• Accessible surface: 354.541
• Positive charged surface: 63.2136
• Negative charged surface: 224.752
• Volume: 167.75
• Hydrophobic surface: 70.0295
• Hydrophilic surface: 284.5115

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