ACROSORGANICS-ZINC00007993

MMsINC code: MMs00002745

• Type: Neutral
• Formula: C₅H₁₀O₂
• SMILES: OC(=O)C(C)(C)C
• InChI: InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

Potential Energy
Epot(MMFF94)=6.63434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.133 g/mol
• logS: -0.19905
• SlogP: 1.1171
• Reactive groups: 0

Topological Properties

• Globularity: 0.637809
• Sterimol/B1: 2.50693
• Sterimol/B2: 3.62301
• Sterimol/B3: 3.6253
• Sterimol/B4: 4.21826
• Sterimol/L: 8.17219

Surface and Volume Properties

• Accessible surface: 276.238
• Positive charged surface: 180.091
• Negative charged surface: 96.1468
• Volume: 109.375
• Hydrophobic surface: 137.85
• Hydrophilic surface: 138.388

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