ASINEX-ZINC00369077

MMsINC code: MMs00125302

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC(=O)CC(C(=O)C)(C)C
• InChI: InChI=1/C7H12O3/c1-5(8)7(2,3)4-6(9)10/h4H2,1-3H3,(H,9,10)

Potential Energy
Epot(MMFF94)=26.1885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.09247
• SlogP: 1.0763
• Reactive groups: 0

Topological Properties

• Globularity: 0.245529
• Sterimol/B1: 3.21092
• Sterimol/B2: 3.60292
• Sterimol/B3: 3.62405
• Sterimol/B4: 3.6242
• Sterimol/L: 10.6256

Surface and Volume Properties

• Accessible surface: 317.017
• Positive charged surface: 194.344
• Negative charged surface: 122.673
• Volume: 143
• Hydrophobic surface: 172.952
• Hydrophilic surface: 144.065

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