NCID-ZINC05411926

MMsINC code: MMs02460434

• Type: Ionized
• Formula: C₈H₆O₅-2
• SMILES: O1C2C1C=CC(C(=O)[O-])C2C(=O)[O-]
• InChI: InChI=1/C8H8O5/c9-7(10)3-1-2-4-6(13-4)5(3)8(11)12/h1-6H,(H,9,10)(H,11,12)/p-2/t3-,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=47.3429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.131 g/mol
• logS: -0.56222
• SlogP: -2.9442
• Reactive groups: 1

Topological Properties

• Globularity: 0.302296
• Sterimol/B1: 2.56863
• Sterimol/B2: 3.57808
• Sterimol/B3: 4.3583
• Sterimol/B4: 5.11733
• Sterimol/L: 9.42176

Surface and Volume Properties

• Accessible surface: 323.954
• Positive charged surface: 143.979
• Negative charged surface: 179.975
• Volume: 147
• Hydrophobic surface: 138.115
• Hydrophilic surface: 185.839

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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