MAYBRIDGE-ZINC00161360

MMsINC code: MMs02144215

• Type: Neutral
• Formula: C₈H₈O₈
• 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)/t1-,2+,3-,4+

Potential Energy
Epot(MMFF94)=19.8665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.144 g/mol
• logS: 1.25134
• SlogP: -1.1968
• Reactive groups: 0

Topological Properties

• Globularity: 0.429528
• Sterimol/B1: 2.69906
• Sterimol/B2: 3.77548
• Sterimol/B3: 4.53369
• Sterimol/B4: 4.8151
• Sterimol/L: 10.367

Surface and Volume Properties

• Accessible surface: 357.874
• Positive charged surface: 157.158
• Negative charged surface: 122.706
• Volume: 167.5
• Hydrophobic surface: 84.2738
• Hydrophilic surface: 273.6002

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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