NCID-ZINC01587602

MMsINC code: MMs02243363

• Type: Neutral
• Formula: C₇H₄O₇
• SMILES: O1C(C(O)=O)=C(O)C(=O)C=C1C(O)=O
• InChI: InChI=1/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

Potential Energy
Epot(MMFF94)=28.581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.102 g/mol
• logS: -1.2203
• SlogP: -0.5916
• Reactive groups: 1

Topological Properties

• Globularity: 2.18189e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09806
• Sterimol/B3: 3.41744
• Sterimol/B4: 6.12726
• Sterimol/L: 10.3372

Surface and Volume Properties

• Accessible surface: 344.374
• Positive charged surface: 182.881
• Negative charged surface: 161.493
• Volume: 145.25
• Hydrophobic surface: 63.7012
• Hydrophilic surface: 280.6728

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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