PUBCHEM-ZINC05819332

MMsINC code: MMs03398434

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])\C(=C/CCC)\C
• InChI: InChI=1/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5-

Potential Energy
Epot(MMFF94)=9.26762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.72085
• SlogP: 0.4827
• Reactive groups: 0

Topological Properties

• Globularity: 0.105266
• Sterimol/B1: 2.95128
• Sterimol/B2: 3.28232
• Sterimol/B3: 3.34079
• Sterimol/B4: 3.91817
• Sterimol/L: 10.6208

Surface and Volume Properties

• Accessible surface: 331.979
• Positive charged surface: 199.096
• Negative charged surface: 132.884
• Volume: 139.5
• Hydrophobic surface: 220.293
• Hydrophilic surface: 111.686

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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