PUBCHEM-ZINC04552332

MMsINC code: MMs03133320

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C=C(\O)/CCC)C
• InChI: InChI=1/C7H12O2/c1-3-4-7(9)5-6(2)8/h5,9H,3-4H2,1-2H3/b7-5-

Potential Energy
Epot(MMFF94)=7.98399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.8335
• SlogP: 1.8174
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683836
• Sterimol/B1: 2.5124
• Sterimol/B2: 2.71355
• Sterimol/B3: 2.91588
• Sterimol/B4: 4.27161
• Sterimol/L: 11.3801

Surface and Volume Properties

• Accessible surface: 332.268
• Positive charged surface: 215.277
• Negative charged surface: 116.992
• Volume: 136.625
• Hydrophobic surface: 243.601
• Hydrophilic surface: 88.667

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