ACROSORGANICS-ZINC00391896

MMsINC code: MMs00007344

• Type: Neutral
• Formula: C₆H₁₂O₂
• SMILES: O(C(=O)C(C)(C)C)C
• InChI: InChI=1/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3

Potential Energy
Epot(MMFF94)=16.7122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.16 g/mol
• logS: -0.61138
• SlogP: 1.2055
• Reactive groups: 0

Topological Properties

• Globularity: 0.288789
• Sterimol/B1: 2.10943
• Sterimol/B2: 3.62306
• Sterimol/B3: 3.62525
• Sterimol/B4: 4.4447
• Sterimol/L: 9.38554

Surface and Volume Properties

• Accessible surface: 312.301
• Positive charged surface: 234.507
• Negative charged surface: 77.7935
• Volume: 128.25
• Hydrophobic surface: 231.176
• Hydrophilic surface: 81.125

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