PUBCHEM-ZINC01846020

MMsINC code: MMs02823978

• Type: Neutral
• Formula: C₄H₆O₅
• SMILES: OC(O)(C(=O)C)C(O)=O
• InChI: InChI=1/C4H6O5/c1-2(5)4(8,9)3(6)7/h8-9H,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=29.6619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.087 g/mol
• logS: 0.42403
• SlogP: -1.6591
• Reactive groups: 0

Topological Properties

• Globularity: 0.482857
• Sterimol/B1: 2.71254
• Sterimol/B2: 2.92891
• Sterimol/B3: 3.67465
• Sterimol/B4: 4.09233
• Sterimol/L: 7.38296

Surface and Volume Properties

• Accessible surface: 277.487
• Positive charged surface: 138.316
• Negative charged surface: 139.171
• Volume: 105.25
• Hydrophobic surface: 71.538
• Hydrophilic surface: 205.949

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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