ASINEX-ZINC00062699

MMsINC code: MMs00067392

• Type: Ionized
• Formula: C₆H₅O₃-
• SMILES: o1c(ccc1C)C(=O)[O-]
• InChI: InChI=1/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=19.5304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.103 g/mol
• logS: -1.67969
• SlogP: -0.04848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259719
• Sterimol/B1: 2.37253
• Sterimol/B2: 2.37341
• Sterimol/B3: 3.34222
• Sterimol/B4: 4.23127
• Sterimol/L: 9.91707

Surface and Volume Properties

• Accessible surface: 296.026
• Positive charged surface: 125.867
• Negative charged surface: 170.159
• Volume: 111.375
• Hydrophobic surface: 190.547
• Hydrophilic surface: 105.479

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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