PUBCHEM-ZINC06031951

MMsINC code: MMs03504621

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: OC(C=C)(C(=O)[O-])C
• InChI: InChI=1/C5H8O3/c1-3-5(2,8)4(6)7/h3,8H,1H2,2H3,(H,6,7)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=34.6946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.46773
• SlogP: -1.3267
• Reactive groups: 0

Topological Properties

• Globularity: 0.392086
• Sterimol/B1: 2.14614
• Sterimol/B2: 2.85373
• Sterimol/B3: 4.04869
• Sterimol/B4: 5.18167
• Sterimol/L: 8.19581

Surface and Volume Properties

• Accessible surface: 276.426
• Positive charged surface: 139.822
• Negative charged surface: 136.604
• Volume: 107
• Hydrophobic surface: 108.643
• Hydrophilic surface: 167.783

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