ACROSORGANICS-ZINC01532553

MMsINC code: MMs00009036

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

Potential Energy
Epot(MMFF94)=33.9042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.58908
• SlogP: -1.0386
• Reactive groups: 0

Topological Properties

• Globularity: 0.22392
• Sterimol/B1: 2.17167
• Sterimol/B2: 2.63854
• Sterimol/B3: 3.26099
• Sterimol/B4: 4.75027
• Sterimol/L: 9.00652

Surface and Volume Properties

• Accessible surface: 281.177
• Positive charged surface: 147.242
• Negative charged surface: 133.935
• Volume: 107.75
• Hydrophobic surface: 118.023
• Hydrophilic surface: 163.154

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