PUBCHEM-ZINC04552332

MMsINC code: MMs03133323

• Type: Tautomer
• Formula: C₇H₁₂O₂
• SMILES: O=C(\C=C(\O)/C)CCC
• InChI: InChI=1/C7H12O2/c1-3-4-7(9)5-6(2)8/h5,8H,3-4H2,1-2H3/b6-5+

Potential Energy
Epot(MMFF94)=25.5947 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: 0.0419173
• Sterimol/B1: 2.45208
• Sterimol/B2: 2.57831
• Sterimol/B3: 2.96851
• Sterimol/B4: 3.52304
• Sterimol/L: 11.6084

Surface and Volume Properties

• Accessible surface: 335.398
• Positive charged surface: 224.678
• Negative charged surface: 110.719
• Volume: 138.25
• Hydrophobic surface: 244.022
• Hydrophilic surface: 91.376

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