PUBCHEM-ZINC05157892

MMsINC code: MMs03214241

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: OC(CC=C)C(=O)[O-]
• InChI: InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2,4,6H,1,3H2,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=23.0845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.33589
• SlogP: -1.3267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969107
• Sterimol/B1: 2.78542
• Sterimol/B2: 3.20534
• Sterimol/B3: 3.48516
• Sterimol/B4: 3.58661
• Sterimol/L: 10.0077

Surface and Volume Properties

• Accessible surface: 284.943
• Positive charged surface: 143.99
• Negative charged surface: 140.953
• Volume: 107.25
• Hydrophobic surface: 113.066
• Hydrophilic surface: 171.877

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