PUBCHEM-ZINC05925538

MMsINC code: MMs03446253

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])C(CC#C)CC
• InChI: InChI=1/C7H10O2/c1-3-5-6(4-2)7(8)9/h1,6H,4-5H2,2H3,(H,8,9)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=5.42676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.24631
• SlogP: -0.214192
• Reactive groups: 0

Topological Properties

• Globularity: 0.176364
• Sterimol/B1: 2.34196
• Sterimol/B2: 2.9488
• Sterimol/B3: 3.15876
• Sterimol/B4: 5.29345
• Sterimol/L: 9.67399

Surface and Volume Properties

• Accessible surface: 321.348
• Positive charged surface: 159.419
• Negative charged surface: 161.929
• Volume: 132.375
• Hydrophobic surface: 208.783
• Hydrophilic surface: 112.565

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1