PUBCHEM-ZINC05823249

MMsINC code: MMs03401501

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: O(\C(=C/C(=O)[O-])\C)C
• InChI: InChI=1/C5H8O3/c1-4(8-2)3-5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=9.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.44642
• SlogP: -0.7135
• Reactive groups: 0

Topological Properties

• Globularity: 0.0813956
• Sterimol/B1: 2.25719
• Sterimol/B2: 2.32793
• Sterimol/B3: 2.58205
• Sterimol/B4: 5.85963
• Sterimol/L: 9.27768

Surface and Volume Properties

• Accessible surface: 286.993
• Positive charged surface: 171.468
• Negative charged surface: 115.525
• Volume: 109.375
• Hydrophobic surface: 178.093
• Hydrophilic surface: 108.9

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