PUBCHEM-ZINC05157960

MMsINC code: MMs03214295

• Type: Ionized
• Formula: C₄H₅O₃-
• SMILES: OC(C=C)C(=O)[O-]
• InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2-3,5H,1H2,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=28.3259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.081 g/mol
• logS: -0.14052
• SlogP: -1.7168
• Reactive groups: 0

Topological Properties

• Globularity: 0.19986
• Sterimol/B1: 2.91485
• Sterimol/B2: 2.93903
• Sterimol/B3: 3.25765
• Sterimol/B4: 3.8149
• Sterimol/L: 8.70204

Surface and Volume Properties

• Accessible surface: 255.007
• Positive charged surface: 116.668
• Negative charged surface: 138.338
• Volume: 91.375
• Hydrophobic surface: 77.4803
• Hydrophilic surface: 177.5267

Pharmacophoric Properties

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