NCID-ZINC05411928

MMsINC code: MMs02460436

• 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)=55.0869 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: 0.259134
• Sterimol/B1: 2.53429
• Sterimol/B2: 3.66223
• Sterimol/B3: 4.23149
• Sterimol/B4: 5.19728
• Sterimol/L: 9.43859

Surface and Volume Properties

• Accessible surface: 321.35
• Positive charged surface: 148.561
• Negative charged surface: 172.789
• Volume: 147.875
• Hydrophobic surface: 142.395
• Hydrophilic surface: 178.955

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