PUBCHEM-ZINC06020021

MMsINC code: MMs03495161

• Type: Neutral
• Formula: C₄H₆O₄
• SMILES: OC(C(=O)C(O)=O)C
• InChI: InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=29.0465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.088 g/mol
• logS: -0.0424
• SlogP: -0.9791
• Reactive groups: 0

Topological Properties

• Globularity: 0.132501
• Sterimol/B1: 2.29202
• Sterimol/B2: 2.55371
• Sterimol/B3: 3.26791
• Sterimol/B4: 4.35284
• Sterimol/L: 8.96884

Surface and Volume Properties

• Accessible surface: 272.362
• Positive charged surface: 154.206
• Negative charged surface: 118.156
• Volume: 100.375
• Hydrophobic surface: 66.2518
• Hydrophilic surface: 206.1102

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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