ACROSORGANICS-ZINC04877757

MMsINC code: MMs00018617

• Type: Tautomer
• Formula: C₆H₁₀O₂
• SMILES: O=C(\C=C(\O)/CC)C
• InChI: InChI=1/C6H10O2/c1-3-6(8)4-5(2)7/h4,8H,3H2,1-2H3/b6-4+

Potential Energy
Epot(MMFF94)=32.6505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.31828
• SlogP: 1.4273
• Reactive groups: 1

Topological Properties

• Globularity: 0.12255
• Sterimol/B1: 2.18213
• Sterimol/B2: 2.34615
• Sterimol/B3: 3.36633
• Sterimol/B4: 5.29035
• Sterimol/L: 8.69739

Surface and Volume Properties

• Accessible surface: 296.906
• Positive charged surface: 187.465
• Negative charged surface: 109.44
• Volume: 119.5
• Hydrophobic surface: 208.984
• Hydrophilic surface: 87.922

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