CHEMBLOCK-ZINC00078176

MMsINC code: MMs00494370

• Type: Tautomer
• Formula: C₉H₁₀O₃
• SMILES: o1cccc1\C=C/C(OCC)=O
• InChI: InChI=1/C9H10O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-7H,2H2,1H3/b6-5-

Potential Energy
Epot(MMFF94)=37.3651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.176 g/mol
• logS: -2.35121
• SlogP: 1.8559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424839
• Sterimol/B1: 2.67256
• Sterimol/B2: 2.72734
• Sterimol/B3: 3.73638
• Sterimol/B4: 4.58183
• Sterimol/L: 12.0772

Surface and Volume Properties

• Accessible surface: 381.602
• Positive charged surface: 231.232
• Negative charged surface: 150.37
• Volume: 162.75
• Hydrophobic surface: 325.006
• Hydrophilic surface: 56.596

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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