NCID-ZINC01695857

MMsINC code: MMs02326706

• 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)=16.8542 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: 0.153911
• Sterimol/B1: 2.88357
• Sterimol/B2: 2.94546
• Sterimol/B3: 3.2285
• Sterimol/B4: 3.78844
• Sterimol/L: 8.8599

Surface and Volume Properties

• Accessible surface: 261.821
• Positive charged surface: 145.308
• Negative charged surface: 116.514
• Volume: 99.125
• Hydrophobic surface: 96.2558
• Hydrophilic surface: 165.5652

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