NCID-ZINC01695855

MMsINC code: MMs02326702

• Type: Ionized
• Formula: C₄H₇O₄-
• SMILES: OC(C(O)C)C(=O)[O-]
• InChI: InChI=1/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/p-1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=28.6165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.096 g/mol
• logS: 0.23104
• SlogP: -2.522
• Reactive groups: 0

Topological Properties

• Globularity: 0.256684
• Sterimol/B1: 2.73297
• Sterimol/B2: 2.80437
• Sterimol/B3: 3.19146
• Sterimol/B4: 3.62796
• Sterimol/L: 8.83979

Surface and Volume Properties

• Accessible surface: 270.378
• Positive charged surface: 149.628
• Negative charged surface: 120.75
• Volume: 100.75
• Hydrophobic surface: 88.6178
• Hydrophilic surface: 181.7602

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1