NCID-ZINC04706391

MMsINC code: MMs02395015

• Type: Ionized
• Formula: C₆H₇O₂-
• SMILES: O=C([O-])\C=C\C=C/C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2-,5-4+

Potential Energy
Epot(MMFF94)=3.35184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.12 g/mol
• logS: -1.80618
• SlogP: -0.1314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0194196
• Sterimol/B1: 2.37042
• Sterimol/B2: 2.37141
• Sterimol/B3: 2.93042
• Sterimol/B4: 4.18822
• Sterimol/L: 10.565

Surface and Volume Properties

• Accessible surface: 303.637
• Positive charged surface: 142.653
• Negative charged surface: 160.984
• Volume: 116.625
• Hydrophobic surface: 173.665
• Hydrophilic surface: 129.972

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