ASINEX-ZINC00253679

MMsINC code: MMs00100201

• Type: Ionized
• Formula: C₇H₇O₄-
• SMILES: o1c(ccc1OCC)C(=O)[O-]
• InChI: InChI=1/C7H8O4/c1-2-10-6-4-3-5(11-6)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=17.9893 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.129 g/mol
• logS: -2.05515
• SlogP: 0.0418
• Reactive groups: 0

Topological Properties

• Globularity: 0.0259177
• Sterimol/B1: 2.37963
• Sterimol/B2: 2.38414
• Sterimol/B3: 4.25812
• Sterimol/B4: 4.40297
• Sterimol/L: 11.5169

Surface and Volume Properties

• Accessible surface: 340.384
• Positive charged surface: 186.425
• Negative charged surface: 153.959
• Volume: 138.5
• Hydrophobic surface: 199.063
• Hydrophilic surface: 141.321

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