PUBCHEM-ZINC05157993

MMsINC code: MMs03214324

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=27.4835 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: 0.150451
• Sterimol/B1: 2.54738
• Sterimol/B2: 3.12212
• Sterimol/B3: 3.28765
• Sterimol/B4: 3.66329
• Sterimol/L: 8.37091

Surface and Volume Properties

• Accessible surface: 251.545
• Positive charged surface: 118.783
• Negative charged surface: 132.761
• Volume: 90.5
• Hydrophobic surface: 77.3803
• Hydrophilic surface: 174.1647

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