ACROSORGANICS-ZINC04877757

MMsINC code: MMs00018613

• Type: Neutral
• 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)=9.9148 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: 0.0931035
• Sterimol/B1: 2.11528
• Sterimol/B2: 2.60308
• Sterimol/B3: 3.36889
• Sterimol/B4: 4.08637
• Sterimol/L: 10.3334

Surface and Volume Properties

• Accessible surface: 305.879
• Positive charged surface: 188.825
• Negative charged surface: 117.055
• Volume: 120.125
• Hydrophobic surface: 215.663
• Hydrophilic surface: 90.216

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