NCID-ZINC05496033

MMsINC code: MMs02467474

• Type: Neutral
• Formula: C₈H₈O₆
• SMILES: O(C(=O)\C=C(/C=C\C(O)=O)\C(O)=O)C
• InChI: InChI=1/C8H8O6/c1-14-7(11)4-5(8(12)13)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,12,13)/b3-2-,5-4+

Potential Energy
Epot(MMFF94)=32.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.146 g/mol
• logS: -1.01162
• SlogP: -0.1888
• Reactive groups: 0

Topological Properties

• Globularity: 0.126222
• Sterimol/B1: 2.8786
• Sterimol/B2: 3.75726
• Sterimol/B3: 3.78547
• Sterimol/B4: 4.74188
• Sterimol/L: 11.3787

Surface and Volume Properties

• Accessible surface: 383.062
• Positive charged surface: 248.493
• Negative charged surface: 134.569
• Volume: 167
• Hydrophobic surface: 180.897
• Hydrophilic surface: 202.165

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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