ASINEX-ZINC01745650

MMsINC code: MMs00256144

• Type: Neutral
• Formula: C₉H₁₀O₃
• SMILES: O(Cc1ccc(cc1)C(O)=O)C
• InChI: InChI=1/C9H10O3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=31.9491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.176 g/mol
• logS: -1.47048
• SlogP: 1.7976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373361
• Sterimol/B1: 2.48855
• Sterimol/B2: 3.24586
• Sterimol/B3: 3.44786
• Sterimol/B4: 3.88446
• Sterimol/L: 12.7195

Surface and Volume Properties

• Accessible surface: 367.048
• Positive charged surface: 249.207
• Negative charged surface: 117.84
• Volume: 160
• Hydrophobic surface: 256.439
• Hydrophilic surface: 110.609

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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