ACROSORGANICS-ZINC04877757

MMsINC code: MMs00018616

• Type: Tautomer
• Formula: C₆H₁₀O₂
• SMILES: O=C(\C=C(\O)/C)CC
• InChI: InChI=1/C6H10O2/c1-3-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4+

Potential Energy
Epot(MMFF94)=23.4925 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: 0.0486559
• Sterimol/B1: 2.38178
• Sterimol/B2: 2.38568
• Sterimol/B3: 2.53827
• Sterimol/B4: 3.98895
• Sterimol/L: 10.5134

Surface and Volume Properties

• Accessible surface: 302.969
• Positive charged surface: 194.988
• Negative charged surface: 107.981
• Volume: 120.75
• Hydrophobic surface: 213.991
• Hydrophilic surface: 88.978

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