ASINEX-ZINC00253679

MMsINC code: MMs00100200

• Type: Neutral
• Formula: C₇H₈O₄
• 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)

Potential Energy
Epot(MMFF94)=11.1604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.137 g/mol
• logS: -1.7947
• SlogP: 1.3765
• Reactive groups: 0

Topological Properties

• Globularity: 0.022442
• Sterimol/B1: 2.37505
• Sterimol/B2: 2.37522
• Sterimol/B3: 3.58835
• Sterimol/B4: 4.73107
• Sterimol/L: 11.5601

Surface and Volume Properties

• Accessible surface: 347.404
• Positive charged surface: 221.442
• Negative charged surface: 125.961
• Volume: 139.875
• Hydrophobic surface: 198.406
• Hydrophilic surface: 148.998

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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