ACROSORGANICS-ZINC04262594

MMsINC code: MMs00017683

• Type: Tautomer
• Formula: C₆H₁₀O₂
• SMILES: O=C(\C(=C(/O)\C)\C)C
• InChI: InChI=1/C6H10O2/c1-4(5(2)7)6(3)8/h7H,1-3H3/b5-4+

Potential Energy
Epot(MMFF94)=23.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.13346
• SlogP: 1.4273
• Reactive groups: 1

Topological Properties

• Globularity: 0.160885
• Sterimol/B1: 2.14981
• Sterimol/B2: 2.93523
• Sterimol/B3: 3.10964
• Sterimol/B4: 5.30082
• Sterimol/L: 8.8148

Surface and Volume Properties

• Accessible surface: 300.417
• Positive charged surface: 183.456
• Negative charged surface: 116.961
• Volume: 121.125
• Hydrophobic surface: 227.077
• Hydrophilic surface: 73.34

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