MDPI-ZINC01586603

MMsINC code: MMs02175806

• Type: Tautomer
• Formula: C₈H₁₄O₂
• SMILES: O=C(C(C(C)C)C(=O)C)C
• InChI: InChI=1/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3

Potential Energy
Epot(MMFF94)=30.9289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -1.38209
• SlogP: 1.4366
• Reactive groups: 0

Topological Properties

• Globularity: 0.185046
• Sterimol/B1: 2.57063
• Sterimol/B2: 2.75365
• Sterimol/B3: 3.20988
• Sterimol/B4: 5.32528
• Sterimol/L: 9.55327

Surface and Volume Properties

• Accessible surface: 330.563
• Positive charged surface: 201.757
• Negative charged surface: 128.805
• Volume: 154.5
• Hydrophobic surface: 234.164
• Hydrophilic surface: 96.399

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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