PUBCHEM-ZINC02006697

MMsINC code: MMs02846714

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])C\C(=C/C)\C
• InChI: InChI=1/C6H10O2/c1-3-5(2)4-6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1/b5-3-

Potential Energy
Epot(MMFF94)=18.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.19923
• SlogP: 0.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.179159
• Sterimol/B1: 2.91163
• Sterimol/B2: 2.95811
• Sterimol/B3: 4.07379
• Sterimol/B4: 4.1543
• Sterimol/L: 8.84117

Surface and Volume Properties

• Accessible surface: 295.678
• Positive charged surface: 163.094
• Negative charged surface: 132.584
• Volume: 118.875
• Hydrophobic surface: 194.469
• Hydrophilic surface: 101.209

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