NCID-ZINC01695856

MMsINC code: MMs02326704

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=28.617 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: 0.256673
• Sterimol/B1: 2.73107
• Sterimol/B2: 2.80309
• Sterimol/B3: 3.19258
• Sterimol/B4: 3.62966
• Sterimol/L: 8.83998

Surface and Volume Properties

• Accessible surface: 271.538
• Positive charged surface: 150.347
• Negative charged surface: 121.191
• Volume: 100.75
• Hydrophobic surface: 88.7654
• Hydrophilic surface: 182.7726

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