ALFAAESAR-ZINC00157860

MMsINC code: MMs00020353

• Type: Ionized
• Formula: C₅H₅O₃-
• SMILES: O=C(\C=C\C(=O)[O-])C
• InChI: InChI=1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=4.82511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.092 g/mol
• logS: -0.69136
• SlogP: -1.1185
• Reactive groups: 1

Topological Properties

• Globularity: 0.0262715
• Sterimol/B1: 2.11724
• Sterimol/B2: 2.50715
• Sterimol/B3: 3.14008
• Sterimol/B4: 3.79351
• Sterimol/L: 10.1035

Surface and Volume Properties

• Accessible surface: 278.833
• Positive charged surface: 121.807
• Negative charged surface: 157.026
• Volume: 103.5
• Hydrophobic surface: 125.608
• Hydrophilic surface: 153.225

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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