PUBCHEM-ZINC05019515

MMsINC code: MMs03190007

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])CC(C=C)C
• InChI: InChI=1/C6H10O2/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=7.57936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.24902
• SlogP: -0.0515
• Reactive groups: 0

Topological Properties

• Globularity: 0.228586
• Sterimol/B1: 2.13699
• Sterimol/B2: 2.92183
• Sterimol/B3: 3.39506
• Sterimol/B4: 4.93025
• Sterimol/L: 10.0575

Surface and Volume Properties

• Accessible surface: 299.629
• Positive charged surface: 166.27
• Negative charged surface: 133.359
• Volume: 120
• Hydrophobic surface: 148.132
• Hydrophilic surface: 151.497

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