PUBCHEM-ZINC05178386

MMsINC code: MMs03220821

• Type: Neutral
• Formula: C₄H₂O₆
• SMILES: OC(=O)C(=O)C(=O)C(O)=O
• InChI: InChI=1/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=28.5633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.054 g/mol
• logS: -0.24492
• SlogP: -1.7062
• Reactive groups: 1

Topological Properties

• Globularity: 1.70259e-06
• Sterimol/B1: 1.992
• Sterimol/B2: 1.99723
• Sterimol/B3: 2.94939
• Sterimol/B4: 3.80531
• Sterimol/L: 10.4502

Surface and Volume Properties

• Accessible surface: 275.502
• Positive charged surface: 126.366
• Negative charged surface: 149.137
• Volume: 100.125
• Hydrophobic surface: 0
• Hydrophilic surface: 275.502

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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